NP-MRD: Showing NP-Card for spirioiridotectal B (NP0043107)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-21 00:36:08 UTC

Updated at

2021-06-30 00:18:36 UTC

NP-MRD ID

NP0043107

Secondary Accession Numbers

None

Natural Product Identification

Common Name

spirioiridotectal B

Provided By

JEOL Database JEOL Logo

Description

CHEMBL3109292 belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. spirioiridotectal B is found in Iris tectorum. It was first documented in 2014 (Zhang, C.-L., et al.). Based on a literature review very few articles have been published on CHEMBL3109292.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102363D          

 82 84  0  0  0  0            999 V2000
    4.3420    3.8860   -2.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1373    3.5950   -3.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732    4.6603   -3.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702    2.4849   -3.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9404    1.3466   -4.0132 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6803    0.1645   -3.0689 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3325   -0.5091   -3.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2867   -0.3828   -2.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869    0.4542   -1.1640 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1182    1.4991   -1.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127    1.5090   -0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824    2.5649   -0.6515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6581    3.6840   -1.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2742    0.3686    0.3878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1131    0.7763    1.8509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4650   -0.4056    2.5717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3867   -1.6187    1.5806 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9522   -2.4233    1.8972 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3933   -3.6139    0.9953 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7653   -3.3013   -0.4496 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3396   -4.5335   -1.1417 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6571   -4.2145   -2.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876   -2.9668    3.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478   -2.6553    4.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884   -3.2181    5.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942   -1.7034    4.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5819   -1.3131    5.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877   -3.9111    3.5370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6184   -3.2798    3.1366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6276   -2.5881    1.7506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0253   -1.9760    1.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5406   -3.6034    0.7400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382   -0.8489    0.2144 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0000   -0.3763   -0.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080   -1.3757   -4.4867 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1604   -2.4235   -4.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319    4.1005   -1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482    3.0538   -2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    4.7592   -2.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043    4.7882   -2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    4.4155   -3.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804    5.6159   -3.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0440    2.3707   -4.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9711    1.6916   -3.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898    1.0163   -5.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205    0.4945   -2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705   -0.5815   -3.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3756   -0.9295   -2.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    0.9880   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121    2.2795   -2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809    2.1527   -1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515    2.9266    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713    4.0380   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051    0.0548    0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4874    1.6693    1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0873    1.0155    2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9998   -0.6292    3.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422   -0.0889    2.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655   -1.7009    1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830   -4.0624    1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490   -4.4148    0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038   -2.4934   -0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892   -2.9745   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -5.3529   -1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541   -4.8702   -0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139   -5.0311   -2.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410   -2.5357    6.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923   -3.3642    6.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196   -4.2037    5.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1071   -1.3546    3.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220   -4.8277    2.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3973   -4.2430    4.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9133   -2.5645    3.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737   -4.0773    3.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8008   -2.7091    1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2255   -1.7311    0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1900   -1.1025    2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788   -4.2264    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6584   -1.4811   -0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139   -1.8246   -4.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909   -0.7905   -5.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9517   -2.9279   -3.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 32  1  6  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 10 11  2  0  0  0  0
 24 26  1  0  0  0  0
  9 34  1  0  0  0  0
 24 25  1  0  0  0  0
 33 34  1  0  0  0  0
 30 31  1  0  0  0  0
 14 11  1  0  0  0  0
 11 12  1  0  0  0  0
 14 33  1  0  0  0  0
 12 13  1  0  0  0  0
 23 28  1  0  0  0  0
  8  7  2  0  0  0  0
 28 29  1  0  0  0  0
  7 35  1  0  0  0  0
 29 30  1  0  0  0  0
  7  6  1  0  0  0  0
 10  9  1  0  0  0  0
  6  5  1  0  0  0  0
 33 17  1  0  0  0  0
  5  4  1  0  0  0  0
 17 16  1  1  0  0  0
  4  2  2  3  0  0  0
 16 15  1  0  0  0  0
  2  1  1  0  0  0  0
 15 14  1  0  0  0  0
  2  3  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  9  8  1  0  0  0  0
 21 22  1  0  0  0  0
 17 18  1  0  0  0  0
 35 36  1  0  0  0  0
 18 19  1  0  0  0  0
 17 30  1  0  0  0  0
 26 27  2  0  0  0  0
 18 59  1  1  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 10 50  1  0  0  0  0
  9 49  1  1  0  0  0
 14 54  1  1  0  0  0
 33 79  1  6  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
  8 48  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 32 78  1  0  0  0  0
 26 70  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 13 53  1  0  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  4 43  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 66  1  0  0  0  0
 36 82  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
M  END

     RDKit          3D

 82 84  0  0  0  0  0  0  0  0999 V2000
    4.3420    3.8860   -2.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1373    3.5950   -3.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732    4.6603   -3.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702    2.4849   -3.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9404    1.3466   -4.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803    0.1645   -3.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325   -0.5091   -3.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2867   -0.3828   -2.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869    0.4542   -1.1640 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1182    1.4991   -1.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127    1.5090   -0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824    2.5649   -0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581    3.6840   -1.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2742    0.3686    0.3878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1131    0.7763    1.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650   -0.4056    2.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867   -1.6187    1.5806 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9522   -2.4233    1.8972 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3933   -3.6139    0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7653   -3.3013   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396   -4.5335   -1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6571   -4.2145   -2.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876   -2.9668    3.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478   -2.6553    4.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884   -3.2181    5.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942   -1.7034    4.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5819   -1.3131    5.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877   -3.9111    3.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6184   -3.2798    3.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276   -2.5881    1.7506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0253   -1.9760    1.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5406   -3.6034    0.7400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382   -0.8489    0.2144 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0000   -0.3763   -0.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080   -1.3757   -4.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604   -2.4235   -4.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319    4.1005   -1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482    3.0538   -2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    4.7592   -2.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043    4.7882   -2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    4.4155   -3.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804    5.6159   -3.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0440    2.3707   -4.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9711    1.6916   -3.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898    1.0163   -5.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205    0.4945   -2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705   -0.5815   -3.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3756   -0.9295   -2.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    0.9880   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121    2.2795   -2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809    2.1527   -1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515    2.9266    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713    4.0380   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051    0.0548    0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4874    1.6693    1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0873    1.0155    2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9998   -0.6292    3.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422   -0.0889    2.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655   -1.7009    1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830   -4.0624    1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490   -4.4148    0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038   -2.4934   -0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892   -2.9745   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -5.3529   -1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541   -4.8702   -0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139   -5.0311   -2.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410   -2.5357    6.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923   -3.3642    6.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196   -4.2037    5.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1071   -1.3546    3.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220   -4.8277    2.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3973   -4.2430    4.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9133   -2.5645    3.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737   -4.0773    3.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8008   -2.7091    1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2255   -1.7311    0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1900   -1.1025    2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788   -4.2264    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6584   -1.4811   -0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139   -1.8246   -4.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909   -0.7905   -5.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9517   -2.9279   -3.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 32  1  6
 18 23  1  0
 23 24  2  0
 10 11  2  0
 24 26  1  0
  9 34  1  0
 24 25  1  0
 33 34  1  0
 30 31  1  0
 14 11  1  0
 11 12  1  0
 14 33  1  0
 12 13  1  0
 23 28  1  0
  8  7  2  0
 28 29  1  0
  7 35  1  0
 29 30  1  0
  7  6  1  0
 10  9  1  0
  6  5  1  0
 33 17  1  0
  5  4  1  0
 17 16  1  1
  4  2  2  3
 16 15  1  0
  2  1  1  0
 15 14  1  0
  2  3  1  0
 19 20  1  0
 20 21  1  0
  9  8  1  0
 21 22  1  0
 17 18  1  0
 35 36  1  0
 18 19  1  0
 17 30  1  0
 26 27  2  0
 18 59  1  1
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 10 50  1  0
  9 49  1  1
 14 54  1  1
 33 79  1  6
 16 57  1  0
 16 58  1  0
 15 55  1  0
 15 56  1  0
  8 48  1  0
 19 60  1  0
 19 61  1  0
 32 78  1  0
 26 70  1  0
 25 67  1  0
 25 68  1  0
 25 69  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 35 80  1  0
 35 81  1  0
  6 46  1  0
  6 47  1  0
  5 44  1  0
  5 45  1  0
  4 43  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 36 82  1  0
 20 62  1  0
 20 63  1  0
M  END


  Mrv1652306212102363D          

 82 84  0  0  0  0            999 V2000
    4.3420    3.8860   -2.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1373    3.5950   -3.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732    4.6603   -3.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702    2.4849   -3.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9404    1.3466   -4.0132 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6803    0.1645   -3.0689 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3325   -0.5091   -3.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2867   -0.3828   -2.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869    0.4542   -1.1640 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1182    1.4991   -1.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127    1.5090   -0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824    2.5649   -0.6515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6581    3.6840   -1.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2742    0.3686    0.3878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1131    0.7763    1.8509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4650   -0.4056    2.5717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3867   -1.6187    1.5806 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9522   -2.4233    1.8972 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3933   -3.6139    0.9953 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7653   -3.3013   -0.4496 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3396   -4.5335   -1.1417 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6571   -4.2145   -2.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876   -2.9668    3.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478   -2.6553    4.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884   -3.2181    5.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942   -1.7034    4.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5819   -1.3131    5.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877   -3.9111    3.5370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6184   -3.2798    3.1366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6276   -2.5881    1.7506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0253   -1.9760    1.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5406   -3.6034    0.7400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382   -0.8489    0.2144 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0000   -0.3763   -0.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080   -1.3757   -4.4867 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1604   -2.4235   -4.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319    4.1005   -1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482    3.0538   -2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    4.7592   -2.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043    4.7882   -2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    4.4155   -3.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804    5.6159   -3.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0440    2.3707   -4.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9711    1.6916   -3.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898    1.0163   -5.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205    0.4945   -2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705   -0.5815   -3.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3756   -0.9295   -2.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    0.9880   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121    2.2795   -2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809    2.1527   -1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515    2.9266    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713    4.0380   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051    0.0548    0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4874    1.6693    1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0873    1.0155    2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9998   -0.6292    3.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422   -0.0889    2.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655   -1.7009    1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830   -4.0624    1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490   -4.4148    0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038   -2.4934   -0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892   -2.9745   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -5.3529   -1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541   -4.8702   -0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139   -5.0311   -2.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410   -2.5357    6.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923   -3.3642    6.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196   -4.2037    5.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1071   -1.3546    3.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220   -4.8277    2.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3973   -4.2430    4.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9133   -2.5645    3.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737   -4.0773    3.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8008   -2.7091    1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2255   -1.7311    0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1900   -1.1025    2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788   -4.2264    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6584   -1.4811   -0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139   -1.8246   -4.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909   -0.7905   -5.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9517   -2.9279   -3.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 32  1  6  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 10 11  2  0  0  0  0
 24 26  1  0  0  0  0
  9 34  1  0  0  0  0
 24 25  1  0  0  0  0
 33 34  1  0  0  0  0
 30 31  1  0  0  0  0
 14 11  1  0  0  0  0
 11 12  1  0  0  0  0
 14 33  1  0  0  0  0
 12 13  1  0  0  0  0
 23 28  1  0  0  0  0
  8  7  2  0  0  0  0
 28 29  1  0  0  0  0
  7 35  1  0  0  0  0
 29 30  1  0  0  0  0
  7  6  1  0  0  0  0
 10  9  1  0  0  0  0
  6  5  1  0  0  0  0
 33 17  1  0  0  0  0
  5  4  1  0  0  0  0
 17 16  1  1  0  0  0
  4  2  2  3  0  0  0
 16 15  1  0  0  0  0
  2  1  1  0  0  0  0
 15 14  1  0  0  0  0
  2  3  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  9  8  1  0  0  0  0
 21 22  1  0  0  0  0
 17 18  1  0  0  0  0
 35 36  1  0  0  0  0
 18 19  1  0  0  0  0
 17 30  1  0  0  0  0
 26 27  2  0  0  0  0
 18 59  1  1  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 10 50  1  0  0  0  0
  9 49  1  1  0  0  0
 14 54  1  1  0  0  0
 33 79  1  6  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
  8 48  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 32 78  1  0  0  0  0
 26 70  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 13 53  1  0  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  4 43  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 66  1  0  0  0  0
 36 82  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043107

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C(=C(/[H])[C@]1([H])O[C@]2([H])[C@]([H])(C(=C1[H])C([H])([H])O[H])C([H])([H])C([H])([H])[C@]21[C@@]([H])(\C(=C(/C([H])=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])O[H])\C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O6/c1-20(2)7-5-8-22(18-33)15-24-16-23(19-34)26-11-13-30(28(26)36-24)27(9-6-14-31)25(21(3)17-32)10-12-29(30,4)35/h7,15-17,24,26-28,31,33-35H,5-6,8-14,18-19H2,1-4H3/b22-15+,25-21-/t24-,26-,27+,28+,29-,30-/m0/s1

> <INCHI_KEY>
CXPIFYPYCGFUTL-NDIBPFNZSA-N

> <FORMULA>
C30H46O6

> <MOLECULAR_WEIGHT>
502.692

> <EXACT_MASS>
502.329439201

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
57.34956506021176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S,2S,2'S,4'aS,6R,7'aR)-2-hydroxy-2'-[(1E)-3-hydroxy-2-(4-methylpent-3-en-1-yl)prop-1-en-1-yl]-4'-(hydroxymethyl)-6-(3-hydroxypropyl)-2-methyl-4'a,5',6',7'a-tetrahydro-2'H-spiro[cyclohexane-1,7'-cyclopenta[b]pyran]-5-ylidene]propanal

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
2.3764351843333333

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.946784657256504

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.307440865353868

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9826361521169633

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
145.9286

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1S,2S,2'S,4'aS,6R,7'aR)-2-hydroxy-2'-[(1E)-3-hydroxy-2-(4-methylpent-3-en-1-yl)prop-1-en-1-yl]-4'-(hydroxymethyl)-6-(3-hydroxypropyl)-2-methyl-4'a,5',6',7'a-tetrahydro-2'H-spiro[cyclohexane-1,7'-cyclopenta[b]pyran]-5-ylidene]propanal

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 84  0  0  0  0  0  0  0  0999 V2000
    4.3420    3.8860   -2.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1373    3.5950   -3.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732    4.6603   -3.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702    2.4849   -3.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9404    1.3466   -4.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803    0.1645   -3.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325   -0.5091   -3.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2867   -0.3828   -2.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869    0.4542   -1.1640 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1182    1.4991   -1.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127    1.5090   -0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824    2.5649   -0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581    3.6840   -1.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2742    0.3686    0.3878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1131    0.7763    1.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650   -0.4056    2.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867   -1.6187    1.5806 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9522   -2.4233    1.8972 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3933   -3.6139    0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7653   -3.3013   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396   -4.5335   -1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6571   -4.2145   -2.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876   -2.9668    3.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478   -2.6553    4.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884   -3.2181    5.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942   -1.7034    4.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5819   -1.3131    5.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877   -3.9111    3.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6184   -3.2798    3.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276   -2.5881    1.7506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0253   -1.9760    1.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5406   -3.6034    0.7400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382   -0.8489    0.2144 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0000   -0.3763   -0.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080   -1.3757   -4.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604   -2.4235   -4.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319    4.1005   -1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482    3.0538   -2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    4.7592   -2.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043    4.7882   -2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    4.4155   -3.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804    5.6159   -3.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0440    2.3707   -4.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9711    1.6916   -3.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898    1.0163   -5.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205    0.4945   -2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705   -0.5815   -3.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3756   -0.9295   -2.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    0.9880   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121    2.2795   -2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809    2.1527   -1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515    2.9266    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713    4.0380   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051    0.0548    0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4874    1.6693    1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0873    1.0155    2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9998   -0.6292    3.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422   -0.0889    2.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655   -1.7009    1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830   -4.0624    1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490   -4.4148    0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038   -2.4934   -0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892   -2.9745   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -5.3529   -1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541   -4.8702   -0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139   -5.0311   -2.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410   -2.5357    6.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923   -3.3642    6.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196   -4.2037    5.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1071   -1.3546    3.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220   -4.8277    2.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3973   -4.2430    4.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9133   -2.5645    3.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737   -4.0773    3.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8008   -2.7091    1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2255   -1.7311    0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1900   -1.1025    2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788   -4.2264    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6584   -1.4811   -0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139   -1.8246   -4.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909   -0.7905   -5.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9517   -2.9279   -3.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 32  1  6
 18 23  1  0
 23 24  2  0
 10 11  2  0
 24 26  1  0
  9 34  1  0
 24 25  1  0
 33 34  1  0
 30 31  1  0
 14 11  1  0
 11 12  1  0
 14 33  1  0
 12 13  1  0
 23 28  1  0
  8  7  2  0
 28 29  1  0
  7 35  1  0
 29 30  1  0
  7  6  1  0
 10  9  1  0
  6  5  1  0
 33 17  1  0
  5  4  1  0
 17 16  1  1
  4  2  2  3
 16 15  1  0
  2  1  1  0
 15 14  1  0
  2  3  1  0
 19 20  1  0
 20 21  1  0
  9  8  1  0
 21 22  1  0
 17 18  1  0
 35 36  1  0
 18 19  1  0
 17 30  1  0
 26 27  2  0
 18 59  1  1
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 10 50  1  0
  9 49  1  1
 14 54  1  1
 33 79  1  6
 16 57  1  0
 16 58  1  0
 15 55  1  0
 15 56  1  0
  8 48  1  0
 19 60  1  0
 19 61  1  0
 32 78  1  0
 26 70  1  0
 25 67  1  0
 25 68  1  0
 25 69  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 35 80  1  0
 35 81  1  0
  6 46  1  0
  6 47  1  0
  5 44  1  0
  5 45  1  0
  4 43  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 36 82  1  0
 20 62  1  0
 20 63  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       4.342   3.886  -2.236  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.137   3.595  -3.087  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.073   4.660  -3.045  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.970   2.485  -3.832  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.940   1.347  -4.013  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.680   0.165  -3.069  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.333  -0.509  -3.258  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.287  -0.383  -2.411  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.187   0.454  -1.164  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.118   1.499  -1.292  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.013   1.509  -0.566  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.082   2.565  -0.652  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.658   3.684  -1.415  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.274   0.369   0.388  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.113   0.776   1.851  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.465  -0.406   2.572  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.387  -1.619   1.581  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.952  -2.423   1.897  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.393  -3.614   0.995  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.765  -3.301  -0.450  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.340  -4.534  -1.142  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.657  -4.215  -2.491  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.888  -2.967   3.345  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.748  -2.655   4.349  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.688  -3.218   5.748  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.894  -1.703   4.170  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.582  -1.313   5.108  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.288  -3.911   3.537  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.618  -3.280   3.137  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.628  -2.588   1.751  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.025  -1.976   1.571  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.541  -3.603   0.740  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.338  -0.849   0.214  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.000  -0.376  -0.011  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.208  -1.376  -4.487  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.160  -2.424  -4.427  0.00  0.00           O+0
HETATM   37  H   UNK     0       4.032   4.101  -1.207  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.048   3.054  -2.187  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.876   4.759  -2.624  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.704   4.788  -2.022  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.214   4.415  -3.679  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.480   5.616  -3.392  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.044   2.371  -4.396  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.971   1.692  -3.875  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.890   1.016  -5.058  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.821   0.495  -2.034  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.471  -0.582  -3.223  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.376  -0.930  -2.648  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.122   0.988  -0.977  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.312   2.280  -2.023  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.981   2.153  -1.121  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.352   2.927   0.346  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.871   4.038  -0.966  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.305   0.055   0.214  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.487   1.669   1.971  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.087   1.016   2.292  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.000  -0.629   3.499  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.542  -0.089   2.872  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.766  -1.701   1.816  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.283  -4.062   1.463  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.649  -4.415   0.988  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.504  -2.493  -0.491  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.889  -2.974  -1.014  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.613  -5.353  -1.143  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.254  -4.870  -0.643  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.014  -5.031  -2.889  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.141  -2.536   6.406  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.692  -3.364   6.163  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.220  -4.204   5.794  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.107  -1.355   3.152  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.122  -4.828   2.960  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.397  -4.243   4.572  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.913  -2.564   3.915  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.374  -4.077   3.156  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.801  -2.709   1.830  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.225  -1.731   0.525  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.190  -1.103   2.206  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.279  -4.226   0.861  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.658  -1.481  -0.619  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.214  -1.825  -4.585  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.391  -0.791  -5.393  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.952  -2.928  -3.609  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   40   41   42                                             
CONECT    4    5    2   43                                                  
CONECT    5    6    4   44   45                                             
CONECT    6    7    5   46   47                                             
CONECT    7    8   35    6                                                  
CONECT    8    7    9   48                                                  
CONECT    9   34   10    8   49                                             
CONECT   10   11    9   50                                                  
CONECT   11   10   14   12                                                  
CONECT   12   11   13   51   52                                             
CONECT   13   12   53                                                       
CONECT   14   11   33   15   54                                             
CONECT   15   16   14   55   56                                             
CONECT   16   17   15   57   58                                             
CONECT   17   33   16   18   30                                             
CONECT   18   23   17   19   59                                             
CONECT   19   20   18   60   61                                             
CONECT   20   19   21   62   63                                             
CONECT   21   20   22   64   65                                             
CONECT   22   21   66                                                       
CONECT   23   18   24   28                                                  
CONECT   24   23   26   25                                                  
CONECT   25   24   67   68   69                                             
CONECT   26   24   27   70                                                  
CONECT   27   26                                                            
CONECT   28   23   29   71   72                                             
CONECT   29   28   30   73   74                                             
CONECT   30   32   31   29   17                                             
CONECT   31   30   75   76   77                                             
CONECT   32   30   78                                                       
CONECT   33   34   14   17   79                                             
CONECT   34    9   33                                                       
CONECT   35    7   36   80   81                                             
CONECT   36   35   82                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    6                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   35                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  168    0
END

RDKit          3D

82 84  0  0  0  0  0  0  0  0999 V2000
    4.3420    3.8860   -2.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1373    3.5950   -3.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732    4.6603   -3.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702    2.4849   -3.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9404    1.3466   -4.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803    0.1645   -3.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325   -0.5091   -3.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2867   -0.3828   -2.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869    0.4542   -1.1640 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1182    1.4991   -1.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127    1.5090   -0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824    2.5649   -0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581    3.6840   -1.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2742    0.3686    0.3878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1131    0.7763    1.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650   -0.4056    2.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867   -1.6187    1.5806 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9522   -2.4233    1.8972 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3933   -3.6139    0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7653   -3.3013   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396   -4.5335   -1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6571   -4.2145   -2.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876   -2.9668    3.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478   -2.6553    4.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884   -3.2181    5.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942   -1.7034    4.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5819   -1.3131    5.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877   -3.9111    3.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6184   -3.2798    3.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276   -2.5881    1.7506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0253   -1.9760    1.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5406   -3.6034    0.7400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382   -0.8489    0.2144 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0000   -0.3763   -0.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080   -1.3757   -4.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604   -2.4235   -4.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319    4.1005   -1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482    3.0538   -2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    4.7592   -2.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043    4.7882   -2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    4.4155   -3.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804    5.6159   -3.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0440    2.3707   -4.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9711    1.6916   -3.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898    1.0163   -5.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205    0.4945   -2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705   -0.5815   -3.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3756   -0.9295   -2.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    0.9880   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121    2.2795   -2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809    2.1527   -1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515    2.9266    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713    4.0380   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051    0.0548    0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4874    1.6693    1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0873    1.0155    2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9998   -0.6292    3.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422   -0.0889    2.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655   -1.7009    1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830   -4.0624    1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490   -4.4148    0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038   -2.4934   -0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892   -2.9745   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -5.3529   -1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541   -4.8702   -0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139   -5.0311   -2.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410   -2.5357    6.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923   -3.3642    6.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196   -4.2037    5.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1071   -1.3546    3.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220   -4.8277    2.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3973   -4.2430    4.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9133   -2.5645    3.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737   -4.0773    3.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8008   -2.7091    1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2255   -1.7311    0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1900   -1.1025    2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788   -4.2264    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6584   -1.4811   -0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139   -1.8246   -4.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909   -0.7905   -5.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9517   -2.9279   -3.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 32  1  6
 18 23  1  0
 23 24  2  0
 10 11  2  0
 24 26  1  0
  9 34  1  0
 24 25  1  0
 33 34  1  0
 30 31  1  0
 14 11  1  0
 11 12  1  0
 14 33  1  0
 12 13  1  0
 23 28  1  0
  8  7  2  0
 28 29  1  0
  7 35  1  0
 29 30  1  0
  7  6  1  0
 10  9  1  0
  6  5  1  0
 33 17  1  0
  5  4  1  0
 17 16  1  1
  4  2  2  3
 16 15  1  0
  2  1  1  0
 15 14  1  0
  2  3  1  0
 19 20  1  0
 20 21  1  0
  9  8  1  0
 21 22  1  0
 17 18  1  0
 35 36  1  0
 18 19  1  0
 17 30  1  0
 26 27  2  0
 18 59  1  1
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 10 50  1  0
  9 49  1  1
 14 54  1  1
 33 79  1  6
 16 57  1  0
 16 58  1  0
 15 55  1  0
 15 56  1  0
  8 48  1  0
 19 60  1  0
 19 61  1  0
 32 78  1  0
 26 70  1  0
 25 67  1  0
 25 68  1  0
 25 69  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 35 80  1  0
 35 81  1  0
  6 46  1  0
  6 47  1  0
  5 44  1  0
  5 45  1  0
  4 43  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 36 82  1  0
 20 62  1  0
 20 63  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₆O₆

Average Mass

502.6920 Da

Monoisotopic Mass

502.32944 Da

IUPAC Name

2-[(1S,2S,2'S,4'aS,6R,7'aR)-2-hydroxy-2'-[(1E)-3-hydroxy-2-(4-methylpent-3-en-1-yl)prop-1-en-1-yl]-4'-(hydroxymethyl)-6-(3-hydroxypropyl)-2-methyl-4'a,5',6',7'a-tetrahydro-2'H-spiro[cyclohexane-1,7'-cyclopenta[b]pyran]-5-ylidene]propanal

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C(=C(/[H])[C@]1([H])O[C@]2([H])[C@]([H])(C(=C1[H])C([H])([H])O[H])C([H])([H])C([H])([H])[C@]21[C@@]([H])(\C(=C(/C([H])=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])O[H])\C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H46O6/c1-20(2)7-5-8-22(18-33)15-24-16-23(19-34)26-11-13-30(28(26)36-24)27(9-6-14-31)25(21(3)17-32)10-12-29(30,4)35/h7,15-17,24,26-28,31,33-35H,5-6,8-14,18-19H2,1-4H3/b22-15+,25-21-/t24-,26-,27+,28+,29-,30-/m0/s1

InChI Key

CXPIFYPYCGFUTL-NDIBPFNZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Iris tectorum	JEOL database	Zhang, C.-L., et al, J. Nat. Prod. 77, 411 (2014)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Fatty alcohol
Fatty acyl
Pyran
Alpha,beta-unsaturated aldehyde
Cyclic alcohol
Enal
Tertiary alcohol
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Aldehyde
Hydrocarbon derivative
Alcohol
Organic oxide
Carbonyl group
Organooxygen compound
Primary alcohol
Organic oxygen 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	2.77	ALOGPS
logP	2.38	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	14.31	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	145.93 m³·mol⁻¹	ChemAxon
Polarizability	57.35 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

31129544

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76321220

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang, C.-L., et al. (2014). Zhang, C.-L., et al, J. Nat. Prod. 77, 411 (2014). J. Nat. Prod..

Showing NP-Card for spirioiridotectal B (NP0043107)

MOL for NP0043107 (spirioiridotectal B)

3D MOL for NP0043107 (spirioiridotectal B)

3D SDF for NP0043107 (spirioiridotectal B)

3D-SDF for NP0043107 (spirioiridotectal B)

PDB for NP0043107 (spirioiridotectal B)

3D PDB for NP0043107 (spirioiridotectal B)

SMILES for NP0043107 (spirioiridotectal B)

INCHI for NP0043107 (spirioiridotectal B)

Structure for NP0043107 (spirioiridotectal B)

3D Structure for NP0043107 (spirioiridotectal B)