NP-MRD: Showing NP-Card for 16alpha,23alpha-epoxy-2beta,3beta,7beta,20beta,26-pentahydroxy-10alpha,23+ (NP0034358)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-20 18:06:39 UTC

Updated at

2021-06-30 00:04:41 UTC

NP-MRD ID

NP0034358

Secondary Accession Numbers

None

Natural Product Identification

Common Name

16alpha,23alpha-epoxy-2beta,3beta,7beta,20beta,26-pentahydroxy-10alpha,23+

Provided By

JEOL Database JEOL Logo

Description

CHEMBL540694 belongs to the class of organic compounds known as 11-oxosteroids. These are steroid derivatives carrying a C=O group at the 11-position of the steroid skeleton. 16alpha,23alpha-epoxy-2beta,3beta,7beta,20beta,26-pentahydroxy-10alpha,23+ is found in Cucumis melo. It was first documented in 2009 (Chen, C., et al.). Based on a literature review very few articles have been published on CHEMBL540694.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120063D          

 83 87  0  0  0  0            999 V2000
   -7.3397   -0.8720    0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4971    0.2765    1.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1487    0.3256    1.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984   -0.6974    0.8493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4769   -1.5394    1.9304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1809   -0.9073    2.4959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4269   -1.9313    3.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5306    0.1828    3.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645   -0.4302    1.2848 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2213    0.6014    0.5293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2775    1.3277   -0.4518 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1314    0.7269   -0.1842 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2582   -0.4432   -1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272    1.7227   -0.3084 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4689    2.3754   -1.7006 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9555    3.7078   -1.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628    1.6542   -2.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515    0.6959   -2.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4937    0.3022   -0.8689 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0164    0.2550   -0.5918 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7579   -0.6600   -1.5623 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1641   -0.5982   -1.2823 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5460   -0.2087   -3.0134 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2064    1.0571   -3.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0449   -0.1023   -3.4034 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4311   -1.5197   -3.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665    0.5086   -4.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996    1.1370    0.2206 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5394    2.3445    0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224    0.1813    1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4668   -0.0578    2.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228   -0.5905    1.6519 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0104    0.2745    1.3298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0197    1.4347    2.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3088   -0.0659   -0.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2839    1.4205    2.0661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0875    2.0015    1.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8774   -0.5901    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7609   -1.7734    0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0756   -1.1494    1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6650    1.2070    1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7740   -1.3984    0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063   -2.4959    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1768   -1.7767    2.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870   -2.3623    4.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280   -2.7503    2.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6055   -1.4617    3.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0387   -0.1676    4.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495   -1.3363    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231    1.3763    1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796    2.4010   -0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6047    1.2210   -1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209   -1.0950   -1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3319   -0.0635   -2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152   -1.0895   -1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    2.5609    0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806    2.4717   -2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324    3.7632   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2012    1.9365   -3.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1537   -0.7364   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4590    1.2574   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2162   -0.0978    0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4406   -1.6994   -1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2822   -0.8383   -0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644   -0.9070   -3.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    0.9525   -2.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4796   -2.0717   -2.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3754   -1.4720   -3.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9544   -2.1213   -4.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2887    1.5560   -4.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103   -0.0420   -5.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493    0.4626   -5.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4257    2.0350    1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575    2.9693    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852    2.9786   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624   -1.5075    1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978   -0.9030    2.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010    2.1724    2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223    1.9875    2.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809    1.0425    3.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6402    2.2033    2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9359    1.0676    2.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4950    2.1825    0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  1  1  0  0  0
 17 15  1  0  0  0  0
 28 29  1  1  0  0  0
 15 14  1  0  0  0  0
 21 22  1  0  0  0  0
 28 14  1  0  0  0  0
 23 24  1  0  0  0  0
 25 18  1  0  0  0  0
 25 26  1  6  0  0  0
 19 20  1  0  0  0  0
 15 16  1  0  0  0  0
 19 18  1  0  0  0  0
 25 27  1  0  0  0  0
 12 13  1  6  0  0  0
 28 30  1  0  0  0  0
 19 60  1  6  0  0  0
  9 10  1  0  0  0  0
 14 12  1  0  0  0  0
 33 32  1  0  0  0  0
 32 30  1  0  0  0  0
 33 12  1  0  0  0  0
 21 23  1  0  0  0  0
 21 20  1  0  0  0  0
  9  6  1  0  0  0  0
 10 35  1  0  0  0  0
 35  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
 23 25  1  0  0  0  0
  6  7  1  0  0  0  0
 12 11  1  0  0  0  0
  4  3  1  0  0  0  0
 11 10  1  0  0  0  0
  3  2  2  0  0  0  0
  9 33  1  0  0  0  0
  2 36  1  0  0  0  0
 19 28  1  0  0  0  0
 36 37  1  0  0  0  0
 30 31  2  0  0  0  0
  2  1  1  0  0  0  0
 18 17  2  0  0  0  0
  6  8  1  1  0  0  0
 21 63  1  6  0  0  0
 23 65  1  6  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 17 59  1  0  0  0  0
 15 57  1  6  0  0  0
 14 56  1  1  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 22 64  1  0  0  0  0
 24 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 16 58  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
  9 49  1  6  0  0  0
 10 50  1  1  0  0  0
  4 42  1  6  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  3 41  1  0  0  0  0
 36 81  1  0  0  0  0
 36 82  1  0  0  0  0
 37 83  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  8 48  1  0  0  0  0
M  END

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
   -7.3397   -0.8720    0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4971    0.2765    1.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1487    0.3256    1.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984   -0.6974    0.8493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4769   -1.5394    1.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1809   -0.9073    2.4959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4269   -1.9313    3.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5306    0.1828    3.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645   -0.4302    1.2848 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2213    0.6014    0.5293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2775    1.3277   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    0.7269   -0.1842 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2582   -0.4432   -1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272    1.7227   -0.3084 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4689    2.3754   -1.7006 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9555    3.7078   -1.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628    1.6542   -2.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515    0.6959   -2.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4937    0.3022   -0.8689 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0164    0.2550   -0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579   -0.6600   -1.5623 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1641   -0.5982   -1.2823 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5460   -0.2087   -3.0134 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2064    1.0571   -3.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0449   -0.1023   -3.4034 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4311   -1.5197   -3.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665    0.5086   -4.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996    1.1370    0.2206 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5394    2.3445    0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224    0.1813    1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4668   -0.0578    2.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228   -0.5905    1.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104    0.2745    1.3298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0197    1.4347    2.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3088   -0.0659   -0.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2839    1.4205    2.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0875    2.0015    1.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8774   -0.5901    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7609   -1.7734    0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0756   -1.1494    1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6650    1.2070    1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7740   -1.3984    0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063   -2.4959    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1768   -1.7767    2.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870   -2.3623    4.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280   -2.7503    2.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6055   -1.4617    3.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0387   -0.1676    4.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495   -1.3363    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231    1.3763    1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796    2.4010   -0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6047    1.2210   -1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209   -1.0950   -1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3319   -0.0635   -2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152   -1.0895   -1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    2.5609    0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806    2.4717   -2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324    3.7632   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2012    1.9365   -3.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1537   -0.7364   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4590    1.2574   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2162   -0.0978    0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4406   -1.6994   -1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2822   -0.8383   -0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644   -0.9070   -3.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    0.9525   -2.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4796   -2.0717   -2.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3754   -1.4720   -3.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9544   -2.1213   -4.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2887    1.5560   -4.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103   -0.0420   -5.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493    0.4626   -5.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4257    2.0350    1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575    2.9693    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852    2.9786   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624   -1.5075    1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978   -0.9030    2.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010    2.1724    2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223    1.9875    2.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809    1.0425    3.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6402    2.2033    2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9359    1.0676    2.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4950    2.1825    0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  1  1
 17 15  1  0
 28 29  1  1
 15 14  1  0
 21 22  1  0
 28 14  1  0
 23 24  1  0
 25 18  1  0
 25 26  1  6
 19 20  1  0
 15 16  1  0
 19 18  1  0
 25 27  1  0
 12 13  1  6
 28 30  1  0
 19 60  1  6
  9 10  1  0
 14 12  1  0
 33 32  1  0
 32 30  1  0
 33 12  1  0
 21 23  1  0
 21 20  1  0
  9  6  1  0
 10 35  1  0
 35  4  1  0
  4  5  1  0
  5  6  1  0
 23 25  1  0
  6  7  1  0
 12 11  1  0
  4  3  1  0
 11 10  1  0
  3  2  2  0
  9 33  1  0
  2 36  1  0
 19 28  1  0
 36 37  1  0
 30 31  2  0
  2  1  1  0
 18 17  2  0
  6  8  1  1
 21 63  1  6
 23 65  1  6
 20 61  1  0
 20 62  1  0
 17 59  1  0
 15 57  1  6
 14 56  1  1
 32 76  1  0
 32 77  1  0
 11 51  1  0
 11 52  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 22 64  1  0
 24 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 16 58  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 13 53  1  0
 13 54  1  0
 13 55  1  0
  9 49  1  6
 10 50  1  1
  4 42  1  6
  5 43  1  0
  5 44  1  0
  7 45  1  0
  7 46  1  0
  7 47  1  0
  3 41  1  0
 36 81  1  0
 36 82  1  0
 37 83  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  8 48  1  0
M  END


  Mrv1652306202120063D          

 83 87  0  0  0  0            999 V2000
   -7.3397   -0.8720    0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4971    0.2765    1.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1487    0.3256    1.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984   -0.6974    0.8493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4769   -1.5394    1.9304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1809   -0.9073    2.4959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4269   -1.9313    3.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5306    0.1828    3.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645   -0.4302    1.2848 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2213    0.6014    0.5293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2775    1.3277   -0.4518 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1314    0.7269   -0.1842 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2582   -0.4432   -1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272    1.7227   -0.3084 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4689    2.3754   -1.7006 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9555    3.7078   -1.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628    1.6542   -2.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515    0.6959   -2.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4937    0.3022   -0.8689 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0164    0.2550   -0.5918 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7579   -0.6600   -1.5623 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1641   -0.5982   -1.2823 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5460   -0.2087   -3.0134 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2064    1.0571   -3.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0449   -0.1023   -3.4034 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4311   -1.5197   -3.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665    0.5086   -4.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996    1.1370    0.2206 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5394    2.3445    0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224    0.1813    1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4668   -0.0578    2.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228   -0.5905    1.6519 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0104    0.2745    1.3298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0197    1.4347    2.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3088   -0.0659   -0.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2839    1.4205    2.0661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0875    2.0015    1.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8774   -0.5901    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7609   -1.7734    0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0756   -1.1494    1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6650    1.2070    1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7740   -1.3984    0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063   -2.4959    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1768   -1.7767    2.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870   -2.3623    4.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280   -2.7503    2.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6055   -1.4617    3.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0387   -0.1676    4.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495   -1.3363    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231    1.3763    1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796    2.4010   -0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6047    1.2210   -1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209   -1.0950   -1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3319   -0.0635   -2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152   -1.0895   -1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    2.5609    0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806    2.4717   -2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324    3.7632   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2012    1.9365   -3.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1537   -0.7364   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4590    1.2574   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2162   -0.0978    0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4406   -1.6994   -1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2822   -0.8383   -0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644   -0.9070   -3.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    0.9525   -2.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4796   -2.0717   -2.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3754   -1.4720   -3.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9544   -2.1213   -4.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2887    1.5560   -4.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103   -0.0420   -5.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493    0.4626   -5.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4257    2.0350    1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575    2.9693    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852    2.9786   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624   -1.5075    1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978   -0.9030    2.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010    2.1724    2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223    1.9875    2.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809    1.0425    3.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6402    2.2033    2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9359    1.0676    2.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4950    2.1825    0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  1  1  0  0  0
 17 15  1  0  0  0  0
 28 29  1  1  0  0  0
 15 14  1  0  0  0  0
 21 22  1  0  0  0  0
 28 14  1  0  0  0  0
 23 24  1  0  0  0  0
 25 18  1  0  0  0  0
 25 26  1  6  0  0  0
 19 20  1  0  0  0  0
 15 16  1  0  0  0  0
 19 18  1  0  0  0  0
 25 27  1  0  0  0  0
 12 13  1  6  0  0  0
 28 30  1  0  0  0  0
 19 60  1  6  0  0  0
  9 10  1  0  0  0  0
 14 12  1  0  0  0  0
 33 32  1  0  0  0  0
 32 30  1  0  0  0  0
 33 12  1  0  0  0  0
 21 23  1  0  0  0  0
 21 20  1  0  0  0  0
  9  6  1  0  0  0  0
 10 35  1  0  0  0  0
 35  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
 23 25  1  0  0  0  0
  6  7  1  0  0  0  0
 12 11  1  0  0  0  0
  4  3  1  0  0  0  0
 11 10  1  0  0  0  0
  3  2  2  0  0  0  0
  9 33  1  0  0  0  0
  2 36  1  0  0  0  0
 19 28  1  0  0  0  0
 36 37  1  0  0  0  0
 30 31  2  0  0  0  0
  2  1  1  0  0  0  0
 18 17  2  0  0  0  0
  6  8  1  1  0  0  0
 21 63  1  6  0  0  0
 23 65  1  6  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 17 59  1  0  0  0  0
 15 57  1  6  0  0  0
 14 56  1  1  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 22 64  1  0  0  0  0
 24 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 16 58  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
  9 49  1  6  0  0  0
 10 50  1  1  0  0  0
  4 42  1  6  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  3 41  1  0  0  0  0
 36 81  1  0  0  0  0
 36 82  1  0  0  0  0
 37 83  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  8 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034358

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C(=C(/[H])[C@@]1([H])O[C@]2([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]4([H])[C@@]([H])(O[H])C([H])=C5[C@@]([H])(C([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])C5(C([H])([H])[H])C([H])([H])[H])[C@@]4(C(=O)C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])[C@](O[H])(C([H])([H])[H])C1([H])[H])C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O7/c1-15(14-31)8-16-11-29(6,36)24-21(37-16)12-27(4)23-19(32)9-17-18(10-20(33)25(35)26(17,2)3)30(23,7)22(34)13-28(24,27)5/h8-9,16,18-21,23-25,31-33,35-36H,10-14H2,1-7H3/b15-8+/t16-,18-,19+,20+,21-,23+,24+,25+,27+,28-,29+,30-/m1/s1

> <INCHI_KEY>
ANCYFADAQNJBNP-QYOHCCLNSA-N

> <FORMULA>
C30H46O7

> <MOLECULAR_WEIGHT>
518.691

> <EXACT_MASS>
518.324353821

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
57.99769986238283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4R,6S,8S,9R,10R,13S,14R,16S,17R,21S)-8,16,17,21-tetrahydroxy-6-[(1E)-3-hydroxy-2-methylprop-1-en-1-yl]-2,8,10,13,18,18-hexamethyl-5-oxapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicos-19-en-12-one

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
0.7722443579999991

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.220106477660252

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.488942127509784

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7309628056561923

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
141.2938

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R,6S,8S,9R,10R,13S,14R,16S,17R,21S)-8,16,17,21-tetrahydroxy-6-[(1E)-3-hydroxy-2-methylprop-1-en-1-yl]-2,8,10,13,18,18-hexamethyl-5-oxapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicos-19-en-12-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
   -7.3397   -0.8720    0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4971    0.2765    1.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1487    0.3256    1.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984   -0.6974    0.8493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4769   -1.5394    1.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1809   -0.9073    2.4959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4269   -1.9313    3.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5306    0.1828    3.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645   -0.4302    1.2848 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2213    0.6014    0.5293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2775    1.3277   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    0.7269   -0.1842 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2582   -0.4432   -1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272    1.7227   -0.3084 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4689    2.3754   -1.7006 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9555    3.7078   -1.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628    1.6542   -2.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515    0.6959   -2.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4937    0.3022   -0.8689 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0164    0.2550   -0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579   -0.6600   -1.5623 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1641   -0.5982   -1.2823 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5460   -0.2087   -3.0134 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2064    1.0571   -3.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0449   -0.1023   -3.4034 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4311   -1.5197   -3.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665    0.5086   -4.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996    1.1370    0.2206 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5394    2.3445    0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224    0.1813    1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4668   -0.0578    2.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228   -0.5905    1.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104    0.2745    1.3298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0197    1.4347    2.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3088   -0.0659   -0.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2839    1.4205    2.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0875    2.0015    1.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8774   -0.5901    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7609   -1.7734    0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0756   -1.1494    1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6650    1.2070    1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7740   -1.3984    0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063   -2.4959    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1768   -1.7767    2.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870   -2.3623    4.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280   -2.7503    2.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6055   -1.4617    3.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0387   -0.1676    4.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495   -1.3363    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231    1.3763    1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796    2.4010   -0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6047    1.2210   -1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209   -1.0950   -1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3319   -0.0635   -2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152   -1.0895   -1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    2.5609    0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806    2.4717   -2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324    3.7632   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2012    1.9365   -3.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1537   -0.7364   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4590    1.2574   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2162   -0.0978    0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4406   -1.6994   -1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2822   -0.8383   -0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644   -0.9070   -3.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    0.9525   -2.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4796   -2.0717   -2.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3754   -1.4720   -3.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9544   -2.1213   -4.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2887    1.5560   -4.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103   -0.0420   -5.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493    0.4626   -5.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4257    2.0350    1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575    2.9693    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852    2.9786   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624   -1.5075    1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978   -0.9030    2.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010    2.1724    2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223    1.9875    2.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809    1.0425    3.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6402    2.2033    2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9359    1.0676    2.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4950    2.1825    0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  1  1
 17 15  1  0
 28 29  1  1
 15 14  1  0
 21 22  1  0
 28 14  1  0
 23 24  1  0
 25 18  1  0
 25 26  1  6
 19 20  1  0
 15 16  1  0
 19 18  1  0
 25 27  1  0
 12 13  1  6
 28 30  1  0
 19 60  1  6
  9 10  1  0
 14 12  1  0
 33 32  1  0
 32 30  1  0
 33 12  1  0
 21 23  1  0
 21 20  1  0
  9  6  1  0
 10 35  1  0
 35  4  1  0
  4  5  1  0
  5  6  1  0
 23 25  1  0
  6  7  1  0
 12 11  1  0
  4  3  1  0
 11 10  1  0
  3  2  2  0
  9 33  1  0
  2 36  1  0
 19 28  1  0
 36 37  1  0
 30 31  2  0
  2  1  1  0
 18 17  2  0
  6  8  1  1
 21 63  1  6
 23 65  1  6
 20 61  1  0
 20 62  1  0
 17 59  1  0
 15 57  1  6
 14 56  1  1
 32 76  1  0
 32 77  1  0
 11 51  1  0
 11 52  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 22 64  1  0
 24 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 16 58  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 13 53  1  0
 13 54  1  0
 13 55  1  0
  9 49  1  6
 10 50  1  1
  4 42  1  6
  5 43  1  0
  5 44  1  0
  7 45  1  0
  7 46  1  0
  7 47  1  0
  3 41  1  0
 36 81  1  0
 36 82  1  0
 37 83  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  8 48  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -7.340  -0.872   0.990  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.497   0.277   1.477  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.149   0.326   1.428  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.198  -0.697   0.849  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.477  -1.539   1.930  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.181  -0.907   2.496  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.427  -1.931   3.345  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.531   0.183   3.346  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.365  -0.430   1.285  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.221   0.601   0.529  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.278   1.328  -0.452  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.131   0.727  -0.184  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.258  -0.443  -1.212  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.327   1.723  -0.308  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.469   2.375  -1.701  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.956   3.708  -1.555  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.363   1.654  -2.652  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.252   0.696  -2.330  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.494   0.302  -0.869  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.016   0.255  -0.592  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.758  -0.660  -1.562  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.164  -0.598  -1.282  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.546  -0.209  -3.013  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.206   1.057  -3.193  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.045  -0.102  -3.403  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.431  -1.520  -3.502  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.966   0.509  -4.827  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.700   1.137   0.221  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.539   2.345   0.731  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.522   0.181   1.443  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.467  -0.058   2.205  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.223  -0.591   1.652  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.010   0.275   1.330  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.020   1.435   2.370  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.309  -0.066  -0.094  0.00  0.00           O+0
HETATM   36  C   UNK     0      -7.284   1.421   2.066  0.00  0.00           C+0
HETATM   37  O   UNK     0      -8.088   2.002   1.051  0.00  0.00           O+0
HETATM   38  H   UNK     0      -7.877  -0.590   0.080  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.761  -1.773   0.777  0.00  0.00           H+0
HETATM   40  H   UNK     0      -8.076  -1.149   1.753  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.665   1.207   1.846  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.774  -1.398   0.237  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.206  -2.496   1.461  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.177  -1.777   2.742  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.087  -2.362   4.107  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.028  -2.750   2.739  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.606  -1.462   3.895  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.039  -0.168   4.100  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.250  -1.336   0.675  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.623   1.376   1.191  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.280   2.401  -0.225  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.605   1.221  -1.492  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.621  -1.095  -1.227  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.332  -0.064  -2.235  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.115  -1.089  -1.033  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.065   2.561   0.352  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.481   2.472  -2.162  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.832   3.763  -1.973  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.201   1.937  -3.689  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.154  -0.736  -0.776  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.459   1.257  -0.650  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.216  -0.098   0.426  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.441  -1.699  -1.429  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.282  -0.838  -0.345  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.064  -0.907  -3.683  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.064   0.953  -2.731  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.480  -2.072  -2.559  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.375  -1.472  -3.795  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.954  -2.121  -4.255  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.289   1.556  -4.842  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.610  -0.042  -5.523  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.949   0.463  -5.233  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.426   2.035   1.295  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.958   2.969   1.418  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.885   2.979  -0.090  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.262  -1.508   1.058  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.198  -0.903   2.701  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.801   2.172   2.170  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.922   1.988   2.422  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.181   1.042   3.380  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.640   2.203   2.481  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.936   1.068   2.872  0.00  0.00           H+0
HETATM   83  H   UNK     0      -7.495   2.183   0.301  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    3   36    1                                                  
CONECT    3    4    2   41                                                  
CONECT    4   35    5    3   42                                             
CONECT    5    4    6   43   44                                             
CONECT    6    9    5    7    8                                             
CONECT    7    6   45   46   47                                             
CONECT    8    6   48                                                       
CONECT    9   10    6   33   49                                             
CONECT   10    9   35   11   50                                             
CONECT   11   12   10   51   52                                             
CONECT   12   13   14   33   11                                             
CONECT   13   12   53   54   55                                             
CONECT   14   15   28   12   56                                             
CONECT   15   17   14   16   57                                             
CONECT   16   15   58                                                       
CONECT   17   15   18   59                                                  
CONECT   18   25   19   17                                                  
CONECT   19   20   18   60   28                                             
CONECT   20   19   21   61   62                                             
CONECT   21   22   23   20   63                                             
CONECT   22   21   64                                                       
CONECT   23   24   21   25   65                                             
CONECT   24   23   66                                                       
CONECT   25   18   26   27   23                                             
CONECT   26   25   67   68   69                                             
CONECT   27   25   70   71   72                                             
CONECT   28   29   14   30   19                                             
CONECT   29   28   73   74   75                                             
CONECT   30   28   32   31                                                  
CONECT   31   30                                                            
CONECT   32   33   30   76   77                                             
CONECT   33   34   32   12    9                                             
CONECT   34   33   78   79   80                                             
CONECT   35   10    4                                                       
CONECT   36    2   37   81   82                                             
CONECT   37   36   83                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   34                                                            
CONECT   79   34                                                            
CONECT   80   34                                                            
CONECT   81   36                                                            
CONECT   82   36                                                            
CONECT   83   37                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  174    0
END

RDKit          3D

83 87  0  0  0  0  0  0  0  0999 V2000
   -7.3397   -0.8720    0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4971    0.2765    1.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1487    0.3256    1.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984   -0.6974    0.8493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4769   -1.5394    1.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1809   -0.9073    2.4959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4269   -1.9313    3.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5306    0.1828    3.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645   -0.4302    1.2848 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2213    0.6014    0.5293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2775    1.3277   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    0.7269   -0.1842 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2582   -0.4432   -1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272    1.7227   -0.3084 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4689    2.3754   -1.7006 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9555    3.7078   -1.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628    1.6542   -2.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515    0.6959   -2.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4937    0.3022   -0.8689 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0164    0.2550   -0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579   -0.6600   -1.5623 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1641   -0.5982   -1.2823 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5460   -0.2087   -3.0134 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2064    1.0571   -3.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0449   -0.1023   -3.4034 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4311   -1.5197   -3.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665    0.5086   -4.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996    1.1370    0.2206 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5394    2.3445    0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224    0.1813    1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4668   -0.0578    2.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228   -0.5905    1.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104    0.2745    1.3298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0197    1.4347    2.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3088   -0.0659   -0.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2839    1.4205    2.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0875    2.0015    1.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8774   -0.5901    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7609   -1.7734    0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0756   -1.1494    1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6650    1.2070    1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7740   -1.3984    0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063   -2.4959    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1768   -1.7767    2.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870   -2.3623    4.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280   -2.7503    2.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6055   -1.4617    3.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0387   -0.1676    4.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495   -1.3363    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231    1.3763    1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796    2.4010   -0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6047    1.2210   -1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209   -1.0950   -1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3319   -0.0635   -2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152   -1.0895   -1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    2.5609    0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806    2.4717   -2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324    3.7632   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2012    1.9365   -3.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1537   -0.7364   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4590    1.2574   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2162   -0.0978    0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4406   -1.6994   -1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2822   -0.8383   -0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644   -0.9070   -3.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    0.9525   -2.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4796   -2.0717   -2.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3754   -1.4720   -3.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9544   -2.1213   -4.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2887    1.5560   -4.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103   -0.0420   -5.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493    0.4626   -5.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4257    2.0350    1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575    2.9693    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852    2.9786   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624   -1.5075    1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978   -0.9030    2.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010    2.1724    2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223    1.9875    2.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809    1.0425    3.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6402    2.2033    2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9359    1.0676    2.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4950    2.1825    0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  1  1
 17 15  1  0
 28 29  1  1
 15 14  1  0
 21 22  1  0
 28 14  1  0
 23 24  1  0
 25 18  1  0
 25 26  1  6
 19 20  1  0
 15 16  1  0
 19 18  1  0
 25 27  1  0
 12 13  1  6
 28 30  1  0
 19 60  1  6
  9 10  1  0
 14 12  1  0
 33 32  1  0
 32 30  1  0
 33 12  1  0
 21 23  1  0
 21 20  1  0
  9  6  1  0
 10 35  1  0
 35  4  1  0
  4  5  1  0
  5  6  1  0
 23 25  1  0
  6  7  1  0
 12 11  1  0
  4  3  1  0
 11 10  1  0
  3  2  2  0
  9 33  1  0
  2 36  1  0
 19 28  1  0
 36 37  1  0
 30 31  2  0
  2  1  1  0
 18 17  2  0
  6  8  1  1
 21 63  1  6
 23 65  1  6
 20 61  1  0
 20 62  1  0
 17 59  1  0
 15 57  1  6
 14 56  1  1
 32 76  1  0
 32 77  1  0
 11 51  1  0
 11 52  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 22 64  1  0
 24 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 16 58  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 13 53  1  0
 13 54  1  0
 13 55  1  0
  9 49  1  6
 10 50  1  1
  4 42  1  6
  5 43  1  0
  5 44  1  0
  7 45  1  0
  7 46  1  0
  7 47  1  0
  3 41  1  0
 36 81  1  0
 36 82  1  0
 37 83  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  8 48  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₆O₇

Average Mass

518.6910 Da

Monoisotopic Mass

518.32435 Da

IUPAC Name

(1S,2S,4R,6S,8S,9R,10R,13S,14R,16S,17R,21S)-8,16,17,21-tetrahydroxy-6-[(1E)-3-hydroxy-2-methylprop-1-en-1-yl]-2,8,10,13,18,18-hexamethyl-5-oxapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicos-19-en-12-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C(=C(/[H])[C@@]1([H])O[C@]2([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]4([H])[C@@]([H])(O[H])C([H])=C5[C@@]([H])(C([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])C5(C([H])([H])[H])C([H])([H])[H])[C@@]4(C(=O)C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])[C@](O[H])(C([H])([H])[H])C1([H])[H])C([H])([H])[H])\C([H])([H])[H]

InChI Identifier

InChI=1S/C30H46O7/c1-15(14-31)8-16-11-29(6,36)24-21(37-16)12-27(4)23-19(32)9-17-18(10-20(33)25(35)26(17,2)3)30(23,7)22(34)13-28(24,27)5/h8-9,16,18-21,23-25,31-33,35-36H,10-14H2,1-7H3/b15-8+/t16-,18-,19+,20+,21-,23+,24+,25+,27+,28-,29+,30-/m1/s1

InChI Key

ANCYFADAQNJBNP-QYOHCCLNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cucumis melo	JEOL database	Chen, C., et al, J. Nat. Prod. 72, 824 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 11-oxosteroids. These are steroid derivatives carrying a C=O group at the 11-position of the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

11-oxosteroids

Alternative Parents

Substituents

20-hydroxysteroid
3-hydroxy-delta-5-steroid
3-hydroxysteroid
14-alpha-methylsteroid
2-hydroxysteroid
7-hydroxysteroid
3-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
Hydroxysteroid
11-oxosteroid
Delta-5-steroid
Oxane
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Ketone
Polyol
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.57	ALOGPS
logP	0.77	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	13.49	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.45 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	141.29 m³·mol⁻¹	ChemAxon
Polarizability	58 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24613591

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44139483

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen, C., et al. (2009). Chen, C., et al, J. Nat. Prod. 72, 824 (2009). J. Nat. Prod..

Showing NP-Card for 16alpha,23alpha-epoxy-2beta,3beta,7beta,20beta,26-pentahydroxy-10alpha,23+ (NP0034358)

MOL for NP0034358 (16alpha,23alpha-epoxy-2beta,3beta,7beta,20beta,26-pentahydroxy-10alpha,23+)

3D MOL for NP0034358 (16alpha,23alpha-epoxy-2beta,3beta,7beta,20beta,26-pentahydroxy-10alpha,23+)

3D SDF for NP0034358 (16alpha,23alpha-epoxy-2beta,3beta,7beta,20beta,26-pentahydroxy-10alpha,23+)

3D-SDF for NP0034358 (16alpha,23alpha-epoxy-2beta,3beta,7beta,20beta,26-pentahydroxy-10alpha,23+)

PDB for NP0034358 (16alpha,23alpha-epoxy-2beta,3beta,7beta,20beta,26-pentahydroxy-10alpha,23+)

3D PDB for NP0034358 (16alpha,23alpha-epoxy-2beta,3beta,7beta,20beta,26-pentahydroxy-10alpha,23+)

SMILES for NP0034358 (16alpha,23alpha-epoxy-2beta,3beta,7beta,20beta,26-pentahydroxy-10alpha,23+)

INCHI for NP0034358 (16alpha,23alpha-epoxy-2beta,3beta,7beta,20beta,26-pentahydroxy-10alpha,23+)

Structure for NP0034358 (16alpha,23alpha-epoxy-2beta,3beta,7beta,20beta,26-pentahydroxy-10alpha,23+)

3D Structure for NP0034358 (16alpha,23alpha-epoxy-2beta,3beta,7beta,20beta,26-pentahydroxy-10alpha,23+)