NP-MRD: Showing NP-Card for caesalminaxin L (NP0042993)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-21 00:30:50 UTC

Updated at

2021-06-30 00:18:25 UTC

NP-MRD ID

NP0042993

Secondary Accession Numbers

None

Natural Product Identification

Common Name

caesalminaxin L

Provided By

JEOL Database JEOL Logo

Description

caesalminaxin L is found in Caesalpinia minax. It was first documented in 2013 (Zheng, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102303D          

 83 86  0  0  0  0            999 V2000
   -0.2658   -4.3048   -4.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290   -3.6325   -5.5623 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9821   -2.1243   -5.3259 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2103   -1.7416   -3.8661 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2757   -0.3161   -3.7957 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838    0.2494   -2.6137 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8265    1.7771   -2.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3374   -0.1310   -2.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3546   -0.2036   -3.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5007   -0.5945   -2.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2569   -0.7675   -1.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478   -0.4770   -1.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3546   -0.5961   -0.0049 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9624    0.1138    0.0371 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1182   -0.1738   -1.2636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3061    0.4408   -1.1943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0838   -0.1877   -2.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8758    0.6064   -3.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -0.2011   -4.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405    1.8088   -2.8597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565    0.2479    0.1532 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2244    1.1137    0.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4079    0.5535   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4850    1.5942   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5848   -0.6294   -0.5135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    0.6732    1.3781 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2372    2.0391    1.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451    0.7403    2.7872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7855   -0.5144    3.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418    1.9364    2.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0709    0.9930    3.9360 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2679    0.0565    3.9381 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0465    0.1271    2.6238 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6146    1.4460    2.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    1.6879    3.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2291    3.0951    2.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.8842    3.8093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548   -0.2071    1.3757 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8583   -1.7358    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013   -4.2589   -3.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062   -5.3611   -5.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033   -3.8336   -5.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789   -3.8136   -6.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540   -4.0998   -5.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917   -1.6972   -5.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629   -1.6526   -5.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1322   -2.2077   -3.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760   -2.0916   -3.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713    2.3467   -1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4562    2.0634   -3.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200    2.1104   -3.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2596    0.0036   -4.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5171   -0.7848   -3.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.6622    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0336   -0.1533    0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1828    1.1899    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912   -1.2621   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2442    1.5184   -1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4142    0.3271   -4.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270   -0.3413   -4.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500   -1.1685   -3.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801   -0.7918    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1259    2.4884   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3426    1.2059   -0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7968    1.8404    0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500    2.5345    0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256   -0.3353    3.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4522   -0.7859    2.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883   -1.3855    3.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295    2.0225    3.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176    1.8157    2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733    2.8983    2.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4393    2.0265    3.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344    0.9102    4.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193    0.3481    4.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9511   -0.9696    4.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630   -0.6047    2.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3949    3.2388    1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4750    3.7941    3.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1684    3.2841    3.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797   -2.3240    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029   -2.0972    0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -2.0342    2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 26  1  0  0  0  0
 15 57  1  6  0  0  0
 14 15  1  0  0  0  0
 28 29  1  1  0  0  0
 38 33  1  0  0  0  0
 38 39  1  6  0  0  0
 14 13  1  0  0  0  0
 15  6  1  0  0  0  0
 12 13  1  0  0  0  0
  8  6  1  0  0  0  0
 38 26  1  0  0  0  0
 16 17  1  0  0  0  0
  6  7  1  0  0  0  0
 22 23  1  0  0  0  0
 26 27  1  6  0  0  0
 23 24  1  0  0  0  0
 32 31  1  0  0  0  0
 23 25  2  0  0  0  0
 28 30  1  0  0  0  0
 17 18  1  0  0  0  0
 32 33  1  0  0  0  0
 18 20  2  0  0  0  0
 21 22  1  0  0  0  0
 18 19  1  0  0  0  0
 12  8  2  0  0  0  0
 31 28  1  0  0  0  0
 14 56  1  1  0  0  0
 38 14  1  0  0  0  0
 33 34  1  0  0  0  0
 26 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 34 35  1  0  0  0  0
  6  5  1  6  0  0  0
 21 16  1  0  0  0  0
  5  4  1  0  0  0  0
 35 36  1  0  0  0  0
  4  3  1  0  0  0  0
 16 15  1  0  0  0  0
  3  2  1  0  0  0  0
 35 37  2  0  0  0  0
  2  1  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 33 77  1  1  0  0  0
 21 62  1  1  0  0  0
 16 58  1  6  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 39 81  1  0  0  0  0
 39 82  1  0  0  0  0
 39 83  1  0  0  0  0
 27 66  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
  7 51  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
  9 52  1  0  0  0  0
 10 53  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
  2 43  1  0  0  0  0
  2 44  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
M  END

     RDKit          3D

 83 86  0  0  0  0  0  0  0  0999 V2000
   -0.2658   -4.3048   -4.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290   -3.6325   -5.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821   -2.1243   -5.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103   -1.7416   -3.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757   -0.3161   -3.7957 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838    0.2494   -2.6137 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8265    1.7771   -2.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3374   -0.1310   -2.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3546   -0.2036   -3.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5007   -0.5945   -2.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2569   -0.7675   -1.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478   -0.4770   -1.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3546   -0.5961   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624    0.1138    0.0371 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1182   -0.1738   -1.2636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3061    0.4408   -1.1943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0838   -0.1877   -2.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8758    0.6064   -3.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -0.2011   -4.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405    1.8088   -2.8597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565    0.2479    0.1532 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2244    1.1137    0.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4079    0.5535   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4850    1.5942   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5848   -0.6294   -0.5135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    0.6732    1.3781 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2372    2.0391    1.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451    0.7403    2.7872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7855   -0.5144    3.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418    1.9364    2.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0709    0.9930    3.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679    0.0565    3.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465    0.1271    2.6238 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6146    1.4460    2.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    1.6879    3.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2291    3.0951    2.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.8842    3.8093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548   -0.2071    1.3757 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8583   -1.7358    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013   -4.2589   -3.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062   -5.3611   -5.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033   -3.8336   -5.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789   -3.8136   -6.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540   -4.0998   -5.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917   -1.6972   -5.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629   -1.6526   -5.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1322   -2.2077   -3.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760   -2.0916   -3.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713    2.3467   -1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4562    2.0634   -3.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200    2.1104   -3.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2596    0.0036   -4.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5171   -0.7848   -3.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.6622    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0336   -0.1533    0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1828    1.1899    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912   -1.2621   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2442    1.5184   -1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4142    0.3271   -4.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270   -0.3413   -4.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500   -1.1685   -3.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801   -0.7918    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1259    2.4884   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3426    1.2059   -0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7968    1.8404    0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500    2.5345    0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256   -0.3353    3.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4522   -0.7859    2.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883   -1.3855    3.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295    2.0225    3.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176    1.8157    2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733    2.8983    2.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4393    2.0265    3.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344    0.9102    4.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193    0.3481    4.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9511   -0.9696    4.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630   -0.6047    2.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3949    3.2388    1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4750    3.7941    3.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1684    3.2841    3.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797   -2.3240    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029   -2.0972    0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -2.0342    2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 26  1  0
 15 57  1  6
 14 15  1  0
 28 29  1  1
 38 33  1  0
 38 39  1  6
 14 13  1  0
 15  6  1  0
 12 13  1  0
  8  6  1  0
 38 26  1  0
 16 17  1  0
  6  7  1  0
 22 23  1  0
 26 27  1  6
 23 24  1  0
 32 31  1  0
 23 25  2  0
 28 30  1  0
 17 18  1  0
 32 33  1  0
 18 20  2  0
 21 22  1  0
 18 19  1  0
 12  8  2  0
 31 28  1  0
 14 56  1  1
 38 14  1  0
 33 34  1  0
 26 21  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 34 35  1  0
  6  5  1  6
 21 16  1  0
  5  4  1  0
 35 36  1  0
  4  3  1  0
 16 15  1  0
  3  2  1  0
 35 37  2  0
  2  1  1  0
 32 75  1  0
 32 76  1  0
 31 73  1  0
 31 74  1  0
 33 77  1  1
 21 62  1  1
 16 58  1  6
 29 67  1  0
 29 68  1  0
 29 69  1  0
 39 81  1  0
 39 82  1  0
 39 83  1  0
 27 66  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
 36 78  1  0
 36 79  1  0
 36 80  1  0
 13 54  1  0
 13 55  1  0
  7 49  1  0
  7 50  1  0
  7 51  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
  9 52  1  0
 10 53  1  0
  4 47  1  0
  4 48  1  0
  3 45  1  0
  3 46  1  0
  2 43  1  0
  2 44  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
M  END


  Mrv1652306212102303D          

 83 86  0  0  0  0            999 V2000
   -0.2658   -4.3048   -4.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290   -3.6325   -5.5623 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9821   -2.1243   -5.3259 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2103   -1.7416   -3.8661 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2757   -0.3161   -3.7957 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838    0.2494   -2.6137 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8265    1.7771   -2.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3374   -0.1310   -2.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3546   -0.2036   -3.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5007   -0.5945   -2.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2569   -0.7675   -1.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478   -0.4770   -1.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3546   -0.5961   -0.0049 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9624    0.1138    0.0371 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1182   -0.1738   -1.2636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3061    0.4408   -1.1943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0838   -0.1877   -2.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8758    0.6064   -3.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -0.2011   -4.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405    1.8088   -2.8597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565    0.2479    0.1532 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2244    1.1137    0.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4079    0.5535   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4850    1.5942   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5848   -0.6294   -0.5135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    0.6732    1.3781 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2372    2.0391    1.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451    0.7403    2.7872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7855   -0.5144    3.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418    1.9364    2.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0709    0.9930    3.9360 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2679    0.0565    3.9381 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0465    0.1271    2.6238 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6146    1.4460    2.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    1.6879    3.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2291    3.0951    2.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.8842    3.8093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548   -0.2071    1.3757 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8583   -1.7358    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013   -4.2589   -3.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062   -5.3611   -5.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033   -3.8336   -5.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789   -3.8136   -6.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540   -4.0998   -5.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917   -1.6972   -5.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629   -1.6526   -5.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1322   -2.2077   -3.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760   -2.0916   -3.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713    2.3467   -1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4562    2.0634   -3.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200    2.1104   -3.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2596    0.0036   -4.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5171   -0.7848   -3.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.6622    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0336   -0.1533    0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1828    1.1899    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912   -1.2621   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2442    1.5184   -1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4142    0.3271   -4.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270   -0.3413   -4.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500   -1.1685   -3.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801   -0.7918    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1259    2.4884   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3426    1.2059   -0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7968    1.8404    0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500    2.5345    0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256   -0.3353    3.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4522   -0.7859    2.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883   -1.3855    3.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295    2.0225    3.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176    1.8157    2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733    2.8983    2.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4393    2.0265    3.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344    0.9102    4.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193    0.3481    4.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9511   -0.9696    4.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630   -0.6047    2.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3949    3.2388    1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4750    3.7941    3.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1684    3.2841    3.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797   -2.3240    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029   -2.0972    0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -2.0342    2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 26  1  0  0  0  0
 15 57  1  6  0  0  0
 14 15  1  0  0  0  0
 28 29  1  1  0  0  0
 38 33  1  0  0  0  0
 38 39  1  6  0  0  0
 14 13  1  0  0  0  0
 15  6  1  0  0  0  0
 12 13  1  0  0  0  0
  8  6  1  0  0  0  0
 38 26  1  0  0  0  0
 16 17  1  0  0  0  0
  6  7  1  0  0  0  0
 22 23  1  0  0  0  0
 26 27  1  6  0  0  0
 23 24  1  0  0  0  0
 32 31  1  0  0  0  0
 23 25  2  0  0  0  0
 28 30  1  0  0  0  0
 17 18  1  0  0  0  0
 32 33  1  0  0  0  0
 18 20  2  0  0  0  0
 21 22  1  0  0  0  0
 18 19  1  0  0  0  0
 12  8  2  0  0  0  0
 31 28  1  0  0  0  0
 14 56  1  1  0  0  0
 38 14  1  0  0  0  0
 33 34  1  0  0  0  0
 26 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 34 35  1  0  0  0  0
  6  5  1  6  0  0  0
 21 16  1  0  0  0  0
  5  4  1  0  0  0  0
 35 36  1  0  0  0  0
  4  3  1  0  0  0  0
 16 15  1  0  0  0  0
  3  2  1  0  0  0  0
 35 37  2  0  0  0  0
  2  1  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 33 77  1  1  0  0  0
 21 62  1  1  0  0  0
 16 58  1  6  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 39 81  1  0  0  0  0
 39 82  1  0  0  0  0
 39 83  1  0  0  0  0
 27 66  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
  7 51  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
  9 52  1  0  0  0  0
 10 53  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
  2 43  1  0  0  0  0
  2 44  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042993

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])[C@]([H])(C([H])([H])C4=C(C([H])=C([H])O4)[C@]3(OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O9/c1-9-10-14-36-29(8)20-12-15-35-22(20)16-21-24(29)25(38-18(3)32)26(39-19(4)33)30(34)27(5,6)13-11-23(28(21,30)7)37-17(2)31/h12,15,21,23-26,34H,9-11,13-14,16H2,1-8H3/t21-,23-,24-,25+,26-,28-,29+,30+/m0/s1

> <INCHI_KEY>
FSXMHHFEPZWIIF-WGCCJFDWSA-N

> <FORMULA>
C30H44O9

> <MOLECULAR_WEIGHT>
548.673

> <EXACT_MASS>
548.298532997

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
59.003169432533554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,7R,8S,9R,10S,11S)-3,8-bis(acetyloxy)-11-butoxy-7-hydroxy-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-12(16),13-dien-9-yl acetate

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
3.2915190039999986

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.01063215162063

> <JCHEM_PKA_STRONGEST_BASIC>
-2.81300110768399

> <JCHEM_POLAR_SURFACE_AREA>
121.5

> <JCHEM_REFRACTIVITY>
140.24769999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,7R,8S,9R,10S,11S)-3,8-bis(acetyloxy)-11-butoxy-7-hydroxy-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-12(16),13-dien-9-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 86  0  0  0  0  0  0  0  0999 V2000
   -0.2658   -4.3048   -4.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290   -3.6325   -5.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821   -2.1243   -5.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103   -1.7416   -3.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757   -0.3161   -3.7957 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838    0.2494   -2.6137 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8265    1.7771   -2.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3374   -0.1310   -2.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3546   -0.2036   -3.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5007   -0.5945   -2.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2569   -0.7675   -1.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478   -0.4770   -1.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3546   -0.5961   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624    0.1138    0.0371 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1182   -0.1738   -1.2636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3061    0.4408   -1.1943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0838   -0.1877   -2.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8758    0.6064   -3.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -0.2011   -4.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405    1.8088   -2.8597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565    0.2479    0.1532 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2244    1.1137    0.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4079    0.5535   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4850    1.5942   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5848   -0.6294   -0.5135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    0.6732    1.3781 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2372    2.0391    1.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451    0.7403    2.7872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7855   -0.5144    3.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418    1.9364    2.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0709    0.9930    3.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679    0.0565    3.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465    0.1271    2.6238 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6146    1.4460    2.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    1.6879    3.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2291    3.0951    2.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.8842    3.8093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548   -0.2071    1.3757 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8583   -1.7358    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013   -4.2589   -3.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062   -5.3611   -5.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033   -3.8336   -5.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789   -3.8136   -6.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540   -4.0998   -5.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917   -1.6972   -5.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629   -1.6526   -5.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1322   -2.2077   -3.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760   -2.0916   -3.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713    2.3467   -1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4562    2.0634   -3.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200    2.1104   -3.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2596    0.0036   -4.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5171   -0.7848   -3.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.6622    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0336   -0.1533    0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1828    1.1899    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912   -1.2621   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2442    1.5184   -1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4142    0.3271   -4.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270   -0.3413   -4.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500   -1.1685   -3.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801   -0.7918    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1259    2.4884   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3426    1.2059   -0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7968    1.8404    0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500    2.5345    0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256   -0.3353    3.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4522   -0.7859    2.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883   -1.3855    3.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295    2.0225    3.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176    1.8157    2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733    2.8983    2.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4393    2.0265    3.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344    0.9102    4.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193    0.3481    4.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9511   -0.9696    4.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630   -0.6047    2.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3949    3.2388    1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4750    3.7941    3.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1684    3.2841    3.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797   -2.3240    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029   -2.0972    0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -2.0342    2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 26  1  0
 15 57  1  6
 14 15  1  0
 28 29  1  1
 38 33  1  0
 38 39  1  6
 14 13  1  0
 15  6  1  0
 12 13  1  0
  8  6  1  0
 38 26  1  0
 16 17  1  0
  6  7  1  0
 22 23  1  0
 26 27  1  6
 23 24  1  0
 32 31  1  0
 23 25  2  0
 28 30  1  0
 17 18  1  0
 32 33  1  0
 18 20  2  0
 21 22  1  0
 18 19  1  0
 12  8  2  0
 31 28  1  0
 14 56  1  1
 38 14  1  0
 33 34  1  0
 26 21  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 34 35  1  0
  6  5  1  6
 21 16  1  0
  5  4  1  0
 35 36  1  0
  4  3  1  0
 16 15  1  0
  3  2  1  0
 35 37  2  0
  2  1  1  0
 32 75  1  0
 32 76  1  0
 31 73  1  0
 31 74  1  0
 33 77  1  1
 21 62  1  1
 16 58  1  6
 29 67  1  0
 29 68  1  0
 29 69  1  0
 39 81  1  0
 39 82  1  0
 39 83  1  0
 27 66  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
 36 78  1  0
 36 79  1  0
 36 80  1  0
 13 54  1  0
 13 55  1  0
  7 49  1  0
  7 50  1  0
  7 51  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
  9 52  1  0
 10 53  1  0
  4 47  1  0
  4 48  1  0
  3 45  1  0
  3 46  1  0
  2 43  1  0
  2 44  1  0
  1 40  1  0
  1 41  1  0
  1 42  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      -0.266  -4.305  -4.904  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.929  -3.632  -5.562  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.982  -2.124  -5.326  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.210  -1.742  -3.866  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.276  -0.316  -3.796  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.884   0.249  -2.614  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.827   1.777  -2.852  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.337  -0.131  -2.525  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.355  -0.204  -3.514  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.501  -0.595  -2.857  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.257  -0.768  -1.529  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.948  -0.477  -1.347  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.355  -0.596  -0.005  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.962   0.114   0.037  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.118  -0.174  -1.264  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.306   0.441  -1.194  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.084  -0.188  -2.245  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.876   0.606  -3.013  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.527  -0.201  -4.093  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.041   1.809  -2.860  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.056   0.248   0.153  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.224   1.114   0.112  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.408   0.554  -0.260  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.485   1.594  -0.297  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.585  -0.629  -0.514  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.179   0.673   1.378  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.237   2.039   1.111  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.945   0.740   2.787  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.786  -0.514   3.113  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.942   1.936   2.898  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.071   0.993   3.936  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.268   0.057   3.938  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.046   0.127   2.624  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.615   1.446   2.482  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.788   1.688   3.124  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.229   3.095   2.864  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.403   0.884   3.809  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.155  -0.207   1.376  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.858  -1.736   1.427  0.00  0.00           C+0
HETATM   40  H   UNK     0      -0.201  -4.259  -3.813  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.306  -5.361  -5.188  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.203  -3.834  -5.215  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.879  -3.814  -6.643  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.854  -4.100  -5.205  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.792  -1.697  -5.932  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.063  -1.653  -5.693  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.132  -2.208  -3.505  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.376  -2.092  -3.253  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.171   2.347  -1.984  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.456   2.063  -3.705  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.820   2.110  -3.123  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.260   0.004  -4.571  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.517  -0.785  -3.172  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.270  -1.662   0.219  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.034  -0.153   0.730  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.183   1.190   0.023  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.991  -1.262  -1.315  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.244   1.518  -1.374  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.414   0.327  -4.452  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.827  -0.341  -4.919  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.850  -1.169  -3.699  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.380  -0.792   0.258  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.126   2.488  -0.814  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.343   1.206  -0.854  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.797   1.840   0.720  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.550   2.535   0.813  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.426  -0.335   3.986  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.452  -0.786   2.290  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.188  -1.385   3.374  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.329   2.022   3.922  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.818   1.816   2.260  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.473   2.898   2.669  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.439   2.026   3.881  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.434   0.910   4.908  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.919   0.348   4.771  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.951  -0.970   4.148  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.863  -0.605   2.677  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.395   3.239   1.793  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.475   3.794   3.234  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.168   3.284   3.391  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.780  -2.324   1.477  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.303  -2.097   0.559  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.297  -2.034   2.307  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    3    1   43   44                                             
CONECT    3    4    2   45   46                                             
CONECT    4    5    3   47   48                                             
CONECT    5    6    4                                                       
CONECT    6   15    8    7    5                                             
CONECT    7    6   49   50   51                                             
CONECT    8    6   12    9                                                  
CONECT    9    8   10   52                                                  
CONECT   10    9   11   53                                                  
CONECT   11   10   12                                                       
CONECT   12   13    8   11                                                  
CONECT   13   14   12   54   55                                             
CONECT   14   15   13   56   38                                             
CONECT   15   57   14    6   16                                             
CONECT   16   17   21   15   58                                             
CONECT   17   16   18                                                       
CONECT   18   17   20   19                                                  
CONECT   19   18   59   60   61                                             
CONECT   20   18                                                            
CONECT   21   22   26   16   62                                             
CONECT   22   23   21                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   63   64   65                                             
CONECT   25   23                                                            
CONECT   26   28   38   27   21                                             
CONECT   27   26   66                                                       
CONECT   28   26   29   30   31                                             
CONECT   29   28   67   68   69                                             
CONECT   30   28   70   71   72                                             
CONECT   31   32   28   73   74                                             
CONECT   32   31   33   75   76                                             
CONECT   33   38   32   34   77                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35   78   79   80                                             
CONECT   37   35                                                            
CONECT   38   33   39   26   14                                             
CONECT   39   38   81   82   83                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    2                                                            
CONECT   44    2                                                            
CONECT   45    3                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    7                                                            
CONECT   50    7                                                            
CONECT   51    7                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   21                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   27                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   36                                                            
CONECT   79   36                                                            
CONECT   80   36                                                            
CONECT   81   39                                                            
CONECT   82   39                                                            
CONECT   83   39                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  172    0
END

RDKit          3D

83 86  0  0  0  0  0  0  0  0999 V2000
   -0.2658   -4.3048   -4.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290   -3.6325   -5.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821   -2.1243   -5.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103   -1.7416   -3.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757   -0.3161   -3.7957 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838    0.2494   -2.6137 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8265    1.7771   -2.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3374   -0.1310   -2.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3546   -0.2036   -3.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5007   -0.5945   -2.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2569   -0.7675   -1.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478   -0.4770   -1.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3546   -0.5961   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624    0.1138    0.0371 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1182   -0.1738   -1.2636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3061    0.4408   -1.1943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0838   -0.1877   -2.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8758    0.6064   -3.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -0.2011   -4.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405    1.8088   -2.8597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565    0.2479    0.1532 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2244    1.1137    0.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4079    0.5535   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4850    1.5942   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5848   -0.6294   -0.5135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    0.6732    1.3781 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2372    2.0391    1.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451    0.7403    2.7872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7855   -0.5144    3.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418    1.9364    2.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0709    0.9930    3.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679    0.0565    3.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465    0.1271    2.6238 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6146    1.4460    2.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    1.6879    3.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2291    3.0951    2.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.8842    3.8093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548   -0.2071    1.3757 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8583   -1.7358    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013   -4.2589   -3.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062   -5.3611   -5.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033   -3.8336   -5.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789   -3.8136   -6.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540   -4.0998   -5.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917   -1.6972   -5.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629   -1.6526   -5.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1322   -2.2077   -3.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760   -2.0916   -3.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713    2.3467   -1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4562    2.0634   -3.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200    2.1104   -3.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2596    0.0036   -4.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5171   -0.7848   -3.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.6622    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0336   -0.1533    0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1828    1.1899    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912   -1.2621   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2442    1.5184   -1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4142    0.3271   -4.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270   -0.3413   -4.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500   -1.1685   -3.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801   -0.7918    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1259    2.4884   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3426    1.2059   -0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7968    1.8404    0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500    2.5345    0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256   -0.3353    3.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4522   -0.7859    2.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883   -1.3855    3.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295    2.0225    3.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176    1.8157    2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733    2.8983    2.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4393    2.0265    3.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344    0.9102    4.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193    0.3481    4.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9511   -0.9696    4.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630   -0.6047    2.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3949    3.2388    1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4750    3.7941    3.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1684    3.2841    3.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797   -2.3240    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029   -2.0972    0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -2.0342    2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 26  1  0
 15 57  1  6
 14 15  1  0
 28 29  1  1
 38 33  1  0
 38 39  1  6
 14 13  1  0
 15  6  1  0
 12 13  1  0
  8  6  1  0
 38 26  1  0
 16 17  1  0
  6  7  1  0
 22 23  1  0
 26 27  1  6
 23 24  1  0
 32 31  1  0
 23 25  2  0
 28 30  1  0
 17 18  1  0
 32 33  1  0
 18 20  2  0
 21 22  1  0
 18 19  1  0
 12  8  2  0
 31 28  1  0
 14 56  1  1
 38 14  1  0
 33 34  1  0
 26 21  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 34 35  1  0
  6  5  1  6
 21 16  1  0
  5  4  1  0
 35 36  1  0
  4  3  1  0
 16 15  1  0
  3  2  1  0
 35 37  2  0
  2  1  1  0
 32 75  1  0
 32 76  1  0
 31 73  1  0
 31 74  1  0
 33 77  1  1
 21 62  1  1
 16 58  1  6
 29 67  1  0
 29 68  1  0
 29 69  1  0
 39 81  1  0
 39 82  1  0
 39 83  1  0
 27 66  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
 36 78  1  0
 36 79  1  0
 36 80  1  0
 13 54  1  0
 13 55  1  0
  7 49  1  0
  7 50  1  0
  7 51  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
  9 52  1  0
 10 53  1  0
  4 47  1  0
  4 48  1  0
  3 45  1  0
  3 46  1  0
  2 43  1  0
  2 44  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₄O₉

Average Mass

548.6730 Da

Monoisotopic Mass

548.29853 Da

IUPAC Name

(1S,2S,3S,7R,8S,9R,10S,11S)-3,8-bis(acetyloxy)-11-butoxy-7-hydroxy-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-12(16),13-dien-9-yl acetate

Traditional Name

(1S,2S,3S,7R,8S,9R,10S,11S)-3,8-bis(acetyloxy)-11-butoxy-7-hydroxy-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-12(16),13-dien-9-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])[C@]([H])(C([H])([H])C4=C(C([H])=C([H])O4)[C@]3(OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H44O9/c1-9-10-14-36-29(8)20-12-15-35-22(20)16-21-24(29)25(38-18(3)32)26(39-19(4)33)30(34)27(5,6)13-11-23(28(21,30)7)37-17(2)31/h12,15,21,23-26,34H,9-11,13-14,16H2,1-8H3/t21-,23-,24-,25+,26-,28-,29+,30+/m0/s1

InChI Key

FSXMHHFEPZWIIF-WGCCJFDWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Caesalpinia minax	JEOL database	Zheng, Y., et al, J. Nat. Prod. 76, 2210 (2013)

Chemical Taxonomy

Classification

Not classified

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	4.63	ALOGPS
logP	3.29	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	13.01	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	121.5 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	140.25 m³·mol⁻¹	ChemAxon
Polarizability	59 Å³	ChemAxon
Number of Rings	4	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

Not Available

References

General References

Zheng, Y., et al. (2013). Zheng, Y., et al, J. Nat. Prod. 76, 2210 (2013). J. Nat. Prod..

Showing NP-Card for caesalminaxin L (NP0042993)

MOL for NP0042993 (caesalminaxin L)

3D MOL for NP0042993 (caesalminaxin L)

3D SDF for NP0042993 (caesalminaxin L)

3D-SDF for NP0042993 (caesalminaxin L)

PDB for NP0042993 (caesalminaxin L)

3D PDB for NP0042993 (caesalminaxin L)

SMILES for NP0042993 (caesalminaxin L)

INCHI for NP0042993 (caesalminaxin L)

Structure for NP0042993 (caesalminaxin L)

3D Structure for NP0042993 (caesalminaxin L)