NP-MRD: Showing NP-Card for Sinubrasolide A (NP0043982)

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Record Information

Version

1.0

Created at

2021-06-22 17:43:56 UTC

Updated at

2021-06-22 17:43:56 UTC

NP-MRD ID

NP0043982

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sinubrasolide A

Description

(1S,2S,4S,6R,7S,8R,9S,12S,13R)-6-[(2S,3R,4S)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosa-14,17-dien-16-one belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring. Sinubrasolide A is found in Sinularia brassica. It was first documented in 2013 (PMID: 24128077). Based on a literature review very few articles have been published on (1S,2S,4S,6R,7S,8R,9S,12S,13R)-6-[(2S,3R,4S)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosa-14,17-dien-16-one.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652306222119432D          

 39 44  0  0  1  0            999 V2000
    4.8269   -1.0671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030   -1.8731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.3313   -2.0052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.1513   -1.9143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6626   -1.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4826   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6112   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0999   -2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199   -2.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686   -3.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 16 18  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  6  0  0  0
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  4 22  1  0  0  0  0
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  2 24  1  0  0  0  0
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  2 30  1  0  0  0  0
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 34 35  2  0  0  0  0
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 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  1  0  0  0
M  END

NP0043982
     RDKit          3D

 70 75  0  0  0  0  0  0  0  0999 V2000
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 32 70  1  0
M  END


  Mrv1652306222119432D          

 39 44  0  0  1  0            999 V2000
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    2.5101   -1.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
  2 30  1  0  0  0  0
 28 31  1  6  0  0  0
 31 32  1  6  0  0  0
 31 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0043982

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]([H])(O2)[C@@]1([H])OC(=O)[C@@H](C)[C@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O4/c1-14-15(2)26(30)32-24(14)25-16(3)23-22(31-25)13-21-19-7-6-17-12-18(29)8-10-27(17,4)20(19)9-11-28(21,23)5/h8,10,12,14-16,19-25H,6-7,9,11,13H2,1-5H3/t14-,15+,16+,19-,20+,21+,22+,23+,24+,25-,27+,28+/m1/s1

> <INCHI_KEY>
JCDWJZKYFNMRNW-XXXHITNPSA-N

> <FORMULA>
C28H38O4

> <MOLECULAR_WEIGHT>
438.608

> <EXACT_MASS>
438.277009704

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
50.553986897380696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,4S,6R,7S,8R,9S,12S,13R)-6-[(2S,3R,4S)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
5.112398207666667

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.863486644639607

> <JCHEM_PKA_STRONGEST_BASIC>
-4.126284074756115

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
124.3655

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.30e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,6R,7S,8R,9S,12S,13R)-6-[(2S,3R,4S)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043982
     RDKit          3D

 70 75  0  0  0  0  0  0  0  0999 V2000
    7.1998    0.8082    0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4581   -0.1488   -0.1476 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1572    0.4170   -1.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914    1.3556   -2.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0632   -0.2950   -1.9526 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3904   -0.9526   -0.8655 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9395   -0.6850   -1.0535 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6101    0.6601   -1.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058    0.8448   -0.4499 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2232    0.8099   -1.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8544    0.5634   -0.4695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2279    0.3070   -0.9659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7080    1.4162   -1.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1427    1.0441   -2.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9164    1.1091   -1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8796    1.9771   -0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6524    2.0444    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5836    2.8687    0.5389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3054    1.1257    1.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3281    0.2596    1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5267    0.1330    0.0065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7869   -1.2856   -0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0813    0.3308    0.3134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5995   -0.5755    1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1294   -0.5926    1.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -0.6430    0.2999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6772   -1.9435   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0906   -0.3459    0.4411 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0068   -1.3974   -0.1417 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6593   -2.1139    1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300   -0.4121    0.3563 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4985    0.8813    0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2832    0.7161    0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9454    1.8720    0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1233    0.4935    1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0368   -1.0907   -0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5835   -2.0242   -0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7198   -0.9980   -2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3822    1.7596    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347    1.8313   -1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4158    0.0286   -2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967    1.4028    0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3410   -0.6255   -1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0532    1.5011   -2.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7371    2.3946   -1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5055    1.7436   -3.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1305   -0.0117   -2.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1757    2.6876   -1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8598    1.1648    2.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1116   -0.4031    2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8591   -1.2510   -0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1075   -1.5834   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -1.9695    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9749    1.3871    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0648   -0.2032    2.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0336   -1.6123    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8199    0.2975    2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8844   -1.5511    2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891   -2.1049   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563   -2.0138   -1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2369   -2.7480    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3540   -0.1010    1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472   -2.1726   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8780   -2.8329    1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8797   -1.4576    1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4955   -2.7592    0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488   -1.1003    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4153    1.6627    0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761    0.8017    1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2668    1.3048    1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
  6 31  1  0
 31 32  1  0
 31  2  1  0
 29  7  1  0
 28  9  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  6
  6 37  1  6
  7 38  1  6
  9 39  1  1
 10 40  1  0
 10 41  1  0
 11 42  1  1
 12 43  1  6
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 19 49  1  0
 20 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  1
 24 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 27 59  1  0
 27 60  1  0
 27 61  1  0
 28 62  1  1
 29 63  1  6
 30 64  1  0
 30 65  1  0
 30 66  1  0
 31 67  1  1
 32 68  1  0
 32 69  1  0
 32 70  1  0
M  END

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         0                                  
HETATM    1  H   UNK     0       9.010  -1.992   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       9.339  -3.497   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.668  -2.719   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.818  -3.743   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0      12.731  -4.984   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0      13.349  -3.573   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0      12.437  -2.333   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      13.968  -2.163   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.498  -1.993   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.410  -3.234   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.941  -3.065   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.853  -4.305   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      20.384  -4.136   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      18.235  -5.716   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.704  -5.885   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.792  -4.645   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.173  -6.055   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.261  -4.814   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0      14.880  -3.404   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0      13.643  -6.225   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.112  -6.394   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.200  -5.153   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.438  -6.491   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.668  -5.001   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       8.257  -4.383   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0       8.338  -5.779   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.186  -7.311   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.188  -4.755   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0       6.212  -3.563   0.000  0.00  0.00           H+0
HETATM   30  O   UNK     0       7.806  -3.344   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.684  -5.083   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0       6.659  -6.275   0.000  0.00  0.00           H+0
HETATM   33  O   UNK     0       5.065  -6.494   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.533  -6.341   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.509  -7.491   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.204  -4.837   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.794  -4.218   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.533  -4.059   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.686  -2.527   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   24   30                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6   22                                             
CONECT    5    4                                                            
CONECT    6    4    7    8   18                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   10   17   18                                             
CONECT   17   16                                                            
CONECT   18   16    6   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    4   23   24                                             
CONECT   23   22                                                            
CONECT   24   22    2   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28    2                                                       
CONECT   31   28   32   33   38                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   31   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

COMPND    NP0043982
HETATM    1  C1  UNL     1       7.200   0.808   0.727  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.458  -0.149  -0.148  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.157   0.417  -1.488  1.00  0.00           C  
HETATM    4  O1  UNL     1       6.791   1.356  -2.055  1.00  0.00           O  
HETATM    5  O2  UNL     1       5.063  -0.295  -1.953  1.00  0.00           O  
HETATM    6  C4  UNL     1       4.390  -0.953  -0.866  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.940  -0.685  -1.053  1.00  0.00           C  
HETATM    8  O3  UNL     1       2.610   0.660  -1.033  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.406   0.845  -0.450  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.223   0.810  -1.432  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.854   0.563  -0.469  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.228   0.307  -0.966  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.708   1.416  -1.873  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.143   1.044  -2.297  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.916   1.109  -1.043  1.00  0.00           C  
HETATM   16  C13 UNL     1      -5.880   1.977  -0.893  1.00  0.00           C  
HETATM   17  C14 UNL     1      -6.652   2.044   0.369  1.00  0.00           C  
HETATM   18  O4  UNL     1      -7.584   2.869   0.539  1.00  0.00           O  
HETATM   19  C15 UNL     1      -6.305   1.126   1.418  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.328   0.260   1.232  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.527   0.133   0.006  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.787  -1.286  -0.512  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.081   0.331   0.313  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.599  -0.576   1.380  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.129  -0.593   1.611  1.00  0.00           C  
HETATM   26  C22 UNL     1      -0.363  -0.643   0.300  1.00  0.00           C  
HETATM   27  C23 UNL     1      -0.677  -1.943  -0.355  1.00  0.00           C  
HETATM   28  C24 UNL     1       1.091  -0.346   0.441  1.00  0.00           C  
HETATM   29  C25 UNL     1       2.007  -1.397  -0.142  1.00  0.00           C  
HETATM   30  C26 UNL     1       2.659  -2.114   1.013  1.00  0.00           C  
HETATM   31  C27 UNL     1       5.030  -0.412   0.356  1.00  0.00           C  
HETATM   32  C28 UNL     1       4.499   0.881   0.854  1.00  0.00           C  
HETATM   33  H1  UNL     1       8.283   0.716   0.461  1.00  0.00           H  
HETATM   34  H2  UNL     1       6.945   1.872   0.560  1.00  0.00           H  
HETATM   35  H3  UNL     1       7.123   0.493   1.786  1.00  0.00           H  
HETATM   36  H4  UNL     1       7.037  -1.091  -0.215  1.00  0.00           H  
HETATM   37  H5  UNL     1       4.583  -2.024  -0.988  1.00  0.00           H  
HETATM   38  H6  UNL     1       2.720  -0.998  -2.123  1.00  0.00           H  
HETATM   39  H7  UNL     1       1.382   1.760   0.165  1.00  0.00           H  
HETATM   40  H8  UNL     1       0.135   1.831  -1.846  1.00  0.00           H  
HETATM   41  H9  UNL     1       0.416   0.029  -2.162  1.00  0.00           H  
HETATM   42  H10 UNL     1      -0.897   1.403   0.259  1.00  0.00           H  
HETATM   43  H11 UNL     1      -2.341  -0.626  -1.532  1.00  0.00           H  
HETATM   44  H12 UNL     1      -2.053   1.501  -2.751  1.00  0.00           H  
HETATM   45  H13 UNL     1      -2.737   2.395  -1.354  1.00  0.00           H  
HETATM   46  H14 UNL     1      -4.505   1.744  -3.075  1.00  0.00           H  
HETATM   47  H15 UNL     1      -4.131  -0.012  -2.636  1.00  0.00           H  
HETATM   48  H16 UNL     1      -6.176   2.688  -1.652  1.00  0.00           H  
HETATM   49  H17 UNL     1      -6.860   1.165   2.348  1.00  0.00           H  
HETATM   50  H18 UNL     1      -5.112  -0.403   2.058  1.00  0.00           H  
HETATM   51  H19 UNL     1      -5.859  -1.251  -0.869  1.00  0.00           H  
HETATM   52  H20 UNL     1      -4.107  -1.583  -1.315  1.00  0.00           H  
HETATM   53  H21 UNL     1      -4.810  -1.970   0.358  1.00  0.00           H  
HETATM   54  H22 UNL     1      -2.975   1.387   0.691  1.00  0.00           H  
HETATM   55  H23 UNL     1      -3.065  -0.203   2.343  1.00  0.00           H  
HETATM   56  H24 UNL     1      -3.034  -1.612   1.280  1.00  0.00           H  
HETATM   57  H25 UNL     1      -0.820   0.297   2.176  1.00  0.00           H  
HETATM   58  H26 UNL     1      -0.884  -1.551   2.147  1.00  0.00           H  
HETATM   59  H27 UNL     1      -1.789  -2.105  -0.253  1.00  0.00           H  
HETATM   60  H28 UNL     1      -0.456  -2.014  -1.415  1.00  0.00           H  
HETATM   61  H29 UNL     1      -0.237  -2.748   0.275  1.00  0.00           H  
HETATM   62  H30 UNL     1       1.354  -0.101   1.505  1.00  0.00           H  
HETATM   63  H31 UNL     1       1.447  -2.173  -0.706  1.00  0.00           H  
HETATM   64  H32 UNL     1       1.878  -2.833   1.404  1.00  0.00           H  
HETATM   65  H33 UNL     1       2.880  -1.458   1.873  1.00  0.00           H  
HETATM   66  H34 UNL     1       3.495  -2.759   0.699  1.00  0.00           H  
HETATM   67  H35 UNL     1       5.149  -1.100   1.197  1.00  0.00           H  
HETATM   68  H36 UNL     1       4.415   1.663   0.059  1.00  0.00           H  
HETATM   69  H37 UNL     1       3.576   0.802   1.469  1.00  0.00           H  
HETATM   70  H38 UNL     1       5.267   1.305   1.568  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   31   36
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   31   37
CONECT    7    8   29   38
CONECT    8    9
CONECT    9   10   28   39
CONECT   10   11   40   41
CONECT   11   12   26   42
CONECT   12   13   23   43
CONECT   13   14   44   45
CONECT   14   15   46   47
CONECT   15   16   16   21
CONECT   16   17   48
CONECT   17   18   18   19
CONECT   19   20   20   49
CONECT   20   21   50
CONECT   21   22   23
CONECT   22   51   52   53
CONECT   23   24   54
CONECT   24   25   55   56
CONECT   25   26   57   58
CONECT   26   27   28
CONECT   27   59   60   61
CONECT   28   29   62
CONECT   29   30   63
CONECT   30   64   65   66
CONECT   31   32   67
CONECT   32   68   69   70
END

NP0043982
     RDKit          3D

70 75  0  0  0  0  0  0  0  0999 V2000
    7.1998    0.8082    0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4581   -0.1488   -0.1476 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1572    0.4170   -1.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914    1.3556   -2.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0632   -0.2950   -1.9526 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3904   -0.9526   -0.8655 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9395   -0.6850   -1.0535 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6101    0.6601   -1.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058    0.8448   -0.4499 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2232    0.8099   -1.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8544    0.5634   -0.4695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2279    0.3070   -0.9659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7080    1.4162   -1.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1427    1.0441   -2.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9164    1.1091   -1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8796    1.9771   -0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6524    2.0444    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5836    2.8687    0.5389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3054    1.1257    1.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3281    0.2596    1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5267    0.1330    0.0065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7869   -1.2856   -0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0813    0.3308    0.3134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5995   -0.5755    1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1294   -0.5926    1.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -0.6430    0.2999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6772   -1.9435   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0906   -0.3459    0.4411 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0068   -1.3974   -0.1417 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6593   -2.1139    1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300   -0.4121    0.3563 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4985    0.8813    0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2832    0.7161    0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9454    1.8720    0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1233    0.4935    1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0368   -1.0907   -0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5835   -2.0242   -0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7198   -0.9980   -2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3822    1.7596    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347    1.8313   -1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4158    0.0286   -2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967    1.4028    0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3410   -0.6255   -1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0532    1.5011   -2.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7371    2.3946   -1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5055    1.7436   -3.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1305   -0.0117   -2.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1757    2.6876   -1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8598    1.1648    2.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1116   -0.4031    2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8591   -1.2510   -0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1075   -1.5834   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -1.9695    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9749    1.3871    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0648   -0.2032    2.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0336   -1.6123    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8199    0.2975    2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8844   -1.5511    2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891   -2.1049   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563   -2.0138   -1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2369   -2.7480    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3540   -0.1010    1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472   -2.1726   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8780   -2.8329    1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8797   -1.4576    1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4955   -2.7592    0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488   -1.1003    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4153    1.6627    0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761    0.8017    1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2668    1.3048    1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
  6 31  1  0
 31 32  1  0
 31  2  1  0
 29  7  1  0
 28  9  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  6
  6 37  1  6
  7 38  1  6
  9 39  1  1
 10 40  1  0
 10 41  1  0
 11 42  1  1
 12 43  1  6
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 19 49  1  0
 20 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  1
 24 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 27 59  1  0
 27 60  1  0
 27 61  1  0
 28 62  1  1
 29 63  1  6
 30 64  1  0
 30 65  1  0
 30 66  1  0
 31 67  1  1
 32 68  1  0
 32 69  1  0
 32 70  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₈O₄

Average Mass

438.6080 Da

Monoisotopic Mass

438.27701 Da

IUPAC Name

(1S,2S,4S,6R,7S,8R,9S,12S,13R)-6-[(2S,3R,4S)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one

Traditional Name

(1S,2S,4S,6R,7S,8R,9S,12S,13R)-6-[(2S,3R,4S)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]([H])(O2)[C@@]1([H])OC(=O)[C@@H](C)[C@H]1C

InChI Identifier

InChI=1S/C28H38O4/c1-14-15(2)26(30)32-24(14)25-16(3)23-22(31-25)13-21-19-7-6-17-12-18(29)8-10-27(17,4)20(19)9-11-28(21,23)5/h8,10,12,14-16,19-25H,6-7,9,11,13H2,1-5H3/t14-,15+,16+,19-,20+,21+,22+,23+,24+,25-,27+,28+/m1/s1

InChI Key

JCDWJZKYFNMRNW-XXXHITNPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, 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
Sinularia brassica	Linigton's dataset	24128077

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Withanolides and derivatives

Alternative Parents

Substituents

Withanolide-skeleton
Prostaglandin skeleton
Eicosanoid
3-oxo-delta-1,4-steroid
3-oxosteroid
Oxosteroid
Delta-1,4-steroid
Fatty acyl
Gamma butyrolactone
Oxolane
Carboxylic acid ester
Ketone
Lactone
Cyclic ketone
Organoheterocyclic compound
Ether
Oxacycle
Dialkyl ether
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Carbonyl group
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	3.64	ALOGPS
logP	5.11	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	18.86	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	124.37 m³·mol⁻¹	ChemAxon
Polarizability	50.55 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

30771186

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72703678

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Huang CY, Liaw CC, Chen BW, Chen PC, Su JH, Sung PJ, Dai CF, Chiang MY, Sheu JH: Withanolide-based steroids from the cultured soft coral Sinularia brassica. J Nat Prod. 2013 Oct 25;76(10):1902-8. doi: 10.1021/np400454q. Epub 2013 Oct 15. [PubMed:24128077 ]

Showing NP-Card for Sinubrasolide A (NP0043982)

MOL for NP0043982 (Sinubrasolide A)

3D MOL for NP0043982 (Sinubrasolide A)

3D SDF for NP0043982 (Sinubrasolide A)

3D-SDF for NP0043982 (Sinubrasolide A)

PDB for NP0043982 (Sinubrasolide A)

3D PDB for NP0043982 (Sinubrasolide A)

SMILES for NP0043982 (Sinubrasolide A)

INCHI for NP0043982 (Sinubrasolide A)

Structure for NP0043982 (Sinubrasolide A)

3D Structure for NP0043982 (Sinubrasolide A)