NP-MRD: Showing NP-Card for crassifolin B (NP0037148)

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Record Information

Version

2.0

Created at

2021-06-20 20:08:19 UTC

Updated at

2021-06-30 00:09:11 UTC

NP-MRD ID

NP0037148

Secondary Accession Numbers

None

Natural Product Identification

Common Name

crassifolin B

Provided By

JEOL Database JEOL Logo

Description

(1R,5S,6R)-1,5,6-trimethyl-5-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-1,2,3,4,5,6,7,8-octahydronaphthalene-1-carboxylic acid belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. crassifolin B is found in Croton crassifolius. crassifolin B was first documented in 2012 (Wang, G. -C., et al.). Based on a literature review very few articles have been published on (1R,5S,6R)-1,5,6-trimethyl-5-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-1,2,3,4,5,6,7,8-octahydronaphthalene-1-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122083D          

 52 54  0  0  0  0            999 V2000
   -2.3836    4.4551   -1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5203    3.4053   -0.5195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5319    4.1081    0.4134 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1557    3.0885    1.3094 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6408    1.8401    0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2440    1.5315   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147    0.3180   -1.3894 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0749   -0.2611   -0.7600 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8944   -0.3970    0.7415 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6338    0.9732    1.4072 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0899    0.7053    2.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850    1.7132    1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824    2.6347    0.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8032    1.2151    2.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7773    2.3926   -1.4683 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0221    3.1611   -2.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8224    1.4964   -2.2206 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7447    0.6522   -1.3230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6184   -0.3253   -2.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7469   -0.5510   -3.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7381   -1.6139   -3.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1008   -2.0732   -4.5802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1800   -1.9978   -2.2864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5169   -1.2248   -1.2879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7786    5.1619   -1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9466    5.0407   -0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160    3.9960   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1998    2.8392    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139    4.6745   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531    4.8372    1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5506    2.7854    2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9895    3.5921    1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487   -0.4663   -1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547    0.5607   -2.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2871   -1.2419   -1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853   -0.8762    1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539   -1.0775    0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034    1.6094    3.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609    0.3286    2.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949   -0.0432    3.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    1.7637    2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6289    3.7990   -3.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043    3.7927   -2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5144    2.4815   -3.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2911    0.8311   -2.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458    0.0946   -0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064    1.3152   -0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2555   -0.0847   -4.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2634   -0.6702   -0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626   -1.8970   -0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  2  0  0  0  0
  8  9  1  0  0  0  0
  8  7  1  0  0  0  0
  9 10  1  0  0  0  0
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  6  7  1  0  0  0  0
 19 24  1  0  0  0  0
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  6 15  1  0  0  0  0
 21 22  2  0  0  0  0
  5  4  1  0  0  0  0
 10 11  1  0  0  0  0
  4  3  1  0  0  0  0
 10 12  1  1  0  0  0
  3  2  1  0  0  0  0
 15 16  1  6  0  0  0
  2 15  1  0  0  0  0
  2  1  1  0  0  0  0
  6  5  2  0  0  0  0
 12 14  1  0  0  0  0
 15 17  1  0  0  0  0
 12 13  2  0  0  0  0
  8 35  1  0  0  0  0
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  9 37  1  0  0  0  0
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  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  2 28  1  1  0  0  0
 17 46  1  0  0  0  0
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 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
 14 42  1  0  0  0  0
M  END

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
   -2.3836    4.4551   -1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5203    3.4053   -0.5195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5319    4.1081    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557    3.0885    1.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6408    1.8401    0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2440    1.5315   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147    0.3180   -1.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749   -0.2611   -0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8944   -0.3970    0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6338    0.9732    1.4072 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0899    0.7053    2.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850    1.7132    1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824    2.6347    0.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8032    1.2151    2.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7773    2.3926   -1.4683 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0221    3.1611   -2.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8224    1.4964   -2.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447    0.6522   -1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6184   -0.3253   -2.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7469   -0.5510   -3.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7381   -1.6139   -3.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1008   -2.0732   -4.5802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1800   -1.9978   -2.2864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5169   -1.2248   -1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7786    5.1619   -1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9466    5.0407   -0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160    3.9960   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1998    2.8392    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139    4.6745   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9895    3.5921    1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487   -0.4663   -1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0609    0.3286    2.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949   -0.0432    3.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    1.7637    2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6289    3.7990   -3.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043    3.7927   -2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4470    2.1278   -2.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911    0.8311   -2.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458    0.0946   -0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064    1.3152   -0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2555   -0.0847   -4.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2634   -0.6702   -0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626   -1.8970   -0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  1  0
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  8  9  1  0
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 14 42  1  0
M  END


  Mrv1652306202122083D          

 52 54  0  0  0  0            999 V2000
   -2.3836    4.4551   -1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5203    3.4053   -0.5195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5319    4.1081    0.4134 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1557    3.0885    1.3094 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6408    1.8401    0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2440    1.5315   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147    0.3180   -1.3894 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0749   -0.2611   -0.7600 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8944   -0.3970    0.7415 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6338    0.9732    1.4072 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0899    0.7053    2.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850    1.7132    1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824    2.6347    0.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8032    1.2151    2.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7773    2.3926   -1.4683 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.8224    1.4964   -2.2206 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.7469   -0.5510   -3.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9895    3.5921    1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487   -0.4663   -1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547    0.5607   -2.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9365    0.3787   -0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871   -1.2419   -1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853   -0.8762    1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539   -1.0775    0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034    1.6094    3.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609    0.3286    2.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949   -0.0432    3.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    1.7637    2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6289    3.7990   -3.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043    3.7927   -2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5144    2.4815   -3.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4470    2.1278   -2.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911    0.8311   -2.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458    0.0946   -0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064    1.3152   -0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2555   -0.0847   -4.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2634   -0.6702   -0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626   -1.8970   -0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  2  0  0  0  0
  8  9  1  0  0  0  0
  8  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6  7  1  0  0  0  0
 19 24  1  0  0  0  0
 24 23  1  0  0  0  0
 23 21  1  0  0  0  0
 21 20  1  0  0  0  0
  6 15  1  0  0  0  0
 21 22  2  0  0  0  0
  5  4  1  0  0  0  0
 10 11  1  0  0  0  0
  4  3  1  0  0  0  0
 10 12  1  1  0  0  0
  3  2  1  0  0  0  0
 15 16  1  6  0  0  0
  2 15  1  0  0  0  0
  2  1  1  0  0  0  0
  6  5  2  0  0  0  0
 12 14  1  0  0  0  0
 15 17  1  0  0  0  0
 12 13  2  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  2 28  1  1  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 20 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
 14 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037148

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1(C2=C(C([H])([H])C([H])([H])C1([H])[H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])C1=C([H])C(=O)OC1([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O4/c1-13-6-7-16-15(5-4-9-20(16,3)18(22)23)19(13,2)10-8-14-11-17(21)24-12-14/h11,13H,4-10,12H2,1-3H3,(H,22,23)/t13-,19+,20-/m1/s1

> <INCHI_KEY>
BECCHEIVZOVMDH-CAYVGHNUSA-N

> <FORMULA>
C20H28O4

> <MOLECULAR_WEIGHT>
332.44

> <EXACT_MASS>
332.198759382

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.072094702099335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,5S,6R)-1,5,6-trimethyl-5-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-1,2,3,4,5,6,7,8-octahydronaphthalene-1-carboxylic acid

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
4.186719389666667

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.468437604514145

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.64606788545913

> <JCHEM_PKA_STRONGEST_BASIC>
-6.822542759515433

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
92.72679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5S,6R)-1,5,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
   -2.3836    4.4551   -1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5203    3.4053   -0.5195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5319    4.1081    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557    3.0885    1.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6408    1.8401    0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2440    1.5315   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147    0.3180   -1.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749   -0.2611   -0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8944   -0.3970    0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6338    0.9732    1.4072 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0899    0.7053    2.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850    1.7132    1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824    2.6347    0.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8032    1.2151    2.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7773    2.3926   -1.4683 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0221    3.1611   -2.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8224    1.4964   -2.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447    0.6522   -1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6184   -0.3253   -2.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7469   -0.5510   -3.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7381   -1.6139   -3.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1008   -2.0732   -4.5802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1800   -1.9978   -2.2864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5169   -1.2248   -1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7786    5.1619   -1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9466    5.0407   -0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160    3.9960   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1998    2.8392    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139    4.6745   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531    4.8372    1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5506    2.7854    2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9895    3.5921    1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487   -0.4663   -1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547    0.5607   -2.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9365    0.3787   -0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871   -1.2419   -1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853   -0.8762    1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539   -1.0775    0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034    1.6094    3.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609    0.3286    2.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949   -0.0432    3.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    1.7637    2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6289    3.7990   -3.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043    3.7927   -2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5144    2.4815   -3.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4470    2.1278   -2.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911    0.8311   -2.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458    0.0946   -0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064    1.3152   -0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2555   -0.0847   -4.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2634   -0.6702   -0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626   -1.8970   -0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  1  0
 20 19  2  0
  8  9  1  0
  8  7  1  0
  9 10  1  0
 10  5  1  0
  6  7  1  0
 19 24  1  0
 24 23  1  0
 23 21  1  0
 21 20  1  0
  6 15  1  0
 21 22  2  0
  5  4  1  0
 10 11  1  0
  4  3  1  0
 10 12  1  1
  3  2  1  0
 15 16  1  6
  2 15  1  0
  2  1  1  0
  6  5  2  0
 12 14  1  0
 15 17  1  0
 12 13  2  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
  7 33  1  0
  7 34  1  0
  4 31  1  0
  4 32  1  0
  3 29  1  0
  3 30  1  0
  2 28  1  1
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 20 50  1  0
 24 51  1  0
 24 52  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 14 42  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.384   4.455  -1.230  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.520   3.405  -0.520  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.532   4.108   0.413  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.156   3.088   1.309  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.641   1.840   0.596  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.244   1.532  -0.667  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.815   0.318  -1.389  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.075  -0.261  -0.760  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.894  -0.397   0.742  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.634   0.973   1.407  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.090   0.705   2.827  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.985   1.713   1.505  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.382   2.635   0.809  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.803   1.215   2.458  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.777   2.393  -1.468  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.022   3.161  -2.556  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.822   1.496  -2.221  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.745   0.652  -1.323  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.618  -0.325  -2.050  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.747  -0.551  -3.357  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.738  -1.614  -3.513  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.101  -2.073  -4.580  0.00  0.00           O+0
HETATM   23  O   UNK     0      -5.180  -1.998  -2.286  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.517  -1.225  -1.288  0.00  0.00           C+0
HETATM   25  H   UNK     0      -1.779   5.162  -1.806  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.947   5.041  -0.494  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.116   3.996  -1.899  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.200   2.839   0.131  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.214   4.675  -0.156  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.053   4.837   1.046  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.551   2.785   2.093  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.990   3.592   1.812  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.049  -0.466  -1.414  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.055   0.561  -2.429  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.937   0.379  -0.986  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.287  -1.242  -1.201  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.785  -0.876   1.166  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.054  -1.077   0.935  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.103   1.609   3.447  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.061   0.329   2.795  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.695  -0.043   3.353  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.612   1.764   2.374  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.629   3.799  -3.163  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.804   3.793  -2.123  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.514   2.482  -3.260  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.447   2.128  -2.866  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.291   0.831  -2.914  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.146   0.095  -0.595  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.406   1.315  -0.755  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.256  -0.085  -4.191  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.263  -0.670  -0.712  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.963  -1.897  -0.626  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    3   15    1   28                                             
CONECT    3    4    2   29   30                                             
CONECT    4    5    3   31   32                                             
CONECT    5   10    4    6                                                  
CONECT    6    7   15    5                                                  
CONECT    7    8    6   33   34                                             
CONECT    8    9    7   35   36                                             
CONECT    9    8   10   37   38                                             
CONECT   10    9    5   11   12                                             
CONECT   11   10   39   40   41                                             
CONECT   12   10   14   13                                                  
CONECT   13   12                                                            
CONECT   14   12   42                                                       
CONECT   15    6   16    2   17                                             
CONECT   16   15   43   44   45                                             
CONECT   17   18   15   46   47                                             
CONECT   18   17   19   48   49                                             
CONECT   19   18   20   24                                                  
CONECT   20   19   21   50                                                  
CONECT   21   23   20   22                                                  
CONECT   22   21                                                            
CONECT   23   24   21                                                       
CONECT   24   19   23   51   52                                             
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    2                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    4                                                            
CONECT   33    7                                                            
CONECT   34    7                                                            
CONECT   35    8                                                            
CONECT   36    8                                                            
CONECT   37    9                                                            
CONECT   38    9                                                            
CONECT   39   11                                                            
CONECT   40   11                                                            
CONECT   41   11                                                            
CONECT   42   14                                                            
CONECT   43   16                                                            
CONECT   44   16                                                            
CONECT   45   16                                                            
CONECT   46   17                                                            
CONECT   47   17                                                            
CONECT   48   18                                                            
CONECT   49   18                                                            
CONECT   50   20                                                            
CONECT   51   24                                                            
CONECT   52   24                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

RDKit          3D

52 54  0  0  0  0  0  0  0  0999 V2000
   -2.3836    4.4551   -1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5203    3.4053   -0.5195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5319    4.1081    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557    3.0885    1.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6408    1.8401    0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2440    1.5315   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147    0.3180   -1.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749   -0.2611   -0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8944   -0.3970    0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6338    0.9732    1.4072 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0899    0.7053    2.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850    1.7132    1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824    2.6347    0.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8032    1.2151    2.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7773    2.3926   -1.4683 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0221    3.1611   -2.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8224    1.4964   -2.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447    0.6522   -1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6184   -0.3253   -2.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7469   -0.5510   -3.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7381   -1.6139   -3.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1008   -2.0732   -4.5802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1800   -1.9978   -2.2864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5169   -1.2248   -1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7786    5.1619   -1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9466    5.0407   -0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160    3.9960   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1998    2.8392    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139    4.6745   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531    4.8372    1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5506    2.7854    2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9895    3.5921    1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487   -0.4663   -1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547    0.5607   -2.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9365    0.3787   -0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871   -1.2419   -1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853   -0.8762    1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539   -1.0775    0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034    1.6094    3.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609    0.3286    2.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949   -0.0432    3.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    1.7637    2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6289    3.7990   -3.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043    3.7927   -2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5144    2.4815   -3.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4470    2.1278   -2.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911    0.8311   -2.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458    0.0946   -0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064    1.3152   -0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2555   -0.0847   -4.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2634   -0.6702   -0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626   -1.8970   -0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  1  0
 20 19  2  0
  8  9  1  0
  8  7  1  0
  9 10  1  0
 10  5  1  0
  6  7  1  0
 19 24  1  0
 24 23  1  0
 23 21  1  0
 21 20  1  0
  6 15  1  0
 21 22  2  0
  5  4  1  0
 10 11  1  0
  4  3  1  0
 10 12  1  1
  3  2  1  0
 15 16  1  6
  2 15  1  0
  2  1  1  0
  6  5  2  0
 12 14  1  0
 15 17  1  0
 12 13  2  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
  7 33  1  0
  7 34  1  0
  4 31  1  0
  4 32  1  0
  3 29  1  0
  3 30  1  0
  2 28  1  1
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 20 50  1  0
 24 51  1  0
 24 52  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 14 42  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
(1R,5S,6R)-1,5,6-Trimethyl-5-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-1,2,3,4,5,6,7,8-octahydronaphthalene-1-carboxylate	Generator

Chemical Formula

C₂₀H₂₈O₄

Average Mass

332.4400 Da

Monoisotopic Mass

332.19876 Da

IUPAC Name

(1R,5S,6R)-1,5,6-trimethyl-5-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-1,2,3,4,5,6,7,8-octahydronaphthalene-1-carboxylic acid

Traditional Name

(1R,5S,6R)-1,5,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]1(C2=C(C([H])([H])C([H])([H])C1([H])[H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])C1=C([H])C(=O)OC1([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H28O4/c1-13-6-7-16-15(5-4-9-20(16,3)18(22)23)19(13,2)10-8-14-11-17(21)24-12-14/h11,13H,4-10,12H2,1-3H3,(H,22,23)/t13-,19+,20-/m1/s1

InChI Key

BECCHEIVZOVMDH-CAYVGHNUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Croton crassifolius	JEOL database	Wang, G. -C., et al, J. Nat. Prod. 75, 2188 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Clerodane diterpenoid
Diterpenoid
2-furanone
Dicarboxylic acid or derivatives
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.87	ALOGPS
logP	4.19	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.65	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	92.73 m³·mol⁻¹	ChemAxon
Polarizability	37.07 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71546930

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang, G. -C., et al. (2012). Wang, G. -C., et al, J. Nat. Prod. 75, 2188 (2012). J. Nat. Prod..

Showing NP-Card for crassifolin B (NP0037148)

MOL for NP0037148 (crassifolin B)

3D MOL for NP0037148 (crassifolin B)

3D SDF for NP0037148 (crassifolin B)

3D-SDF for NP0037148 (crassifolin B)

PDB for NP0037148 (crassifolin B)

3D PDB for NP0037148 (crassifolin B)

SMILES for NP0037148 (crassifolin B)

INCHI for NP0037148 (crassifolin B)

Structure for NP0037148 (crassifolin B)

3D Structure for NP0037148 (crassifolin B)