NP-MRD: Showing NP-Card for (1s,2r,4as,6as,6br,8ar,9s,10s,12ar,12bs,14bs)-10-hydroxy-9-({[(2z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6b,9,12a-pentamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,12b,13,14b-hexadecahydropicene-4a-carboxylic acid (NP0317658)

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Record Information

Version

2.0

Created at

2022-09-11 17:40:04 UTC

Updated at

2022-09-11 17:40:04 UTC

NP-MRD ID

NP0317658

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,4as,6as,6br,8ar,9s,10s,12ar,12bs,14bs)-10-hydroxy-9-({[(2z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6b,9,12a-pentamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,12b,13,14b-hexadecahydropicene-4a-carboxylic acid

Description

CHEMBL451454 belongs to the class of organic compounds known as steroids and steroid derivatives. Steroids and steroid derivatives are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred. (1s,2r,4as,6as,6br,8ar,9s,10s,12ar,12bs,14bs)-10-hydroxy-9-({[(2z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6b,9,12a-pentamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,12b,13,14b-hexadecahydropicene-4a-carboxylic acid is found in Stizophyllum riparium. Based on a literature review very few articles have been published on CHEMBL451454.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112219402D          

 46 51  0  0  1  0            999 V2000
   -3.9197   -4.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2877   -5.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310   -5.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990   -6.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9423   -7.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3103   -7.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350   -7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918   -6.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238   -6.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -6.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4452   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8382   -5.6022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  8 10  1  0  0  0  0
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 35 36  1  0  0  0  0
 37 36  1  1  0  0  0
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 20 38  1  0  0  0  0
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 18 42  1  0  0  0  0
  5 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
  3 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END

     RDKit          3D

100105  0  0  0  0  0  0  0  0999 V2000
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 23 37  1  0
 24 31  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  6 51  1  0
  7 52  1  0
 11 53  1  0
 11 54  1  0
 13 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  1
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 19 64  1  0
 19 65  1  0
 19 66  1  0
 42 97  1  1
 41 95  1  0
 41 96  1  0
 40 93  1  0
 40 94  1  0
 39 90  1  0
 39 91  1  0
 39 92  1  0
 37 89  1  1
 36 87  1  0
 36 88  1  0
 35 85  1  0
 35 86  1  0
 30 82  1  0
 30 83  1  0
 29 80  1  0
 29 81  1  0
 27 76  1  1
 28 77  1  0
 28 78  1  0
 28 79  1  0
 25 72  1  6
 26 73  1  0
 26 74  1  0
 26 75  1  0
 24 71  1  1
 22 70  1  0
 21 68  1  0
 21 69  1  0
 20 67  1  1
 34 84  1  0
 43 98  1  0
 44 99  1  0
 46100  1  0
M  END


  Mrv1652309112219402D          

 46 51  0  0  1  0            999 V2000
   -3.9197   -4.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2877   -5.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310   -5.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990   -6.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9423   -7.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3103   -7.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350   -7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918   -6.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238   -6.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -6.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4452   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9355   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4895   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7175   -7.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3495   -6.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2062   -6.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8382   -5.6022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  1  0  0  0
 23 37  1  0  0  0  0
 37 38  1  0  0  0  0
 20 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  1  0  0  0
 12 42  1  0  0  0  0
 18 42  1  0  0  0  0
  5 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
  3 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0317658

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C/C(=O)OC[C@@]2(C)[C@@H](O)CC[C@@]3(C)[C@H]2CC[C@@]2(C)[C@@H]4CC[C@]5(CC[C@@H](C)[C@H](C)[C@H]5C4=CC[C@H]32)C(O)=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H54O7/c1-23-13-19-39(35(43)44)20-14-27-26(34(39)24(23)2)9-11-30-36(27,3)17-15-31-37(30,4)18-16-32(41)38(31,5)22-46-33(42)12-8-25-7-10-28(40)29(21-25)45-6/h7-10,12,21,23-24,27,30-32,34,40-41H,11,13-20,22H2,1-6H3,(H,43,44)/b12-8-/t23-,24+,27-,30+,31-,32+,34+,36+,37-,38-,39+/m1/s1

> <INCHI_KEY>
MSZMBCCZDCLCSY-NBWVGYPQSA-N

> <FORMULA>
C39H54O7

> <MOLECULAR_WEIGHT>
634.854

> <EXACT_MASS>
634.386954079

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
71.57484177229853

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4aS,6aS,6bR,8aR,9S,10S,12aR,12bS,14bS)-10-hydroxy-9-({[(2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <JCHEM_LOGP>
7.573641263666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.867798596828875

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.717993345257556

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9605003940975516

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
179.0094

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4aS,6aS,6bR,8aR,9S,10S,12aR,12bS,14bS)-10-hydroxy-9-({[(2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6b,9,12a-pentamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,12b,13,14b-hexadecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -7.317  -8.414   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.137  -9.404   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.405 -10.921   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.225 -11.911   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.492 -13.427   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.313 -14.417   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.865 -13.890   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.598 -12.374   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.778 -11.384   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.151 -11.847   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.883 -10.330   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.831 -11.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.746  -8.470   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.644  -7.136   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.034  -5.803   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.114  -5.803   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.574 -11.137   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.804 -12.471   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      12.114 -11.137   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.939 -13.954   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.119 -12.964   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.852 -11.447   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -9.031 -10.457   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   45                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   43                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   42                                             
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   42                                             
CONECT   19   18                                                            
CONECT   20   18   21   38                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   37                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   24   32   35                                             
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   31   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   23   38                                                  
CONECT   38   37   20   39   40                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   12   18                                                  
CONECT   43    5   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44    3   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₅₄O₇

Average Mass

634.8540 Da

Monoisotopic Mass

634.38695 Da

IUPAC Name

(1S,2R,4aS,6aS,6bR,8aR,9S,10S,12aR,12bS,14bS)-10-hydroxy-9-({[(2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

(1S,2R,4aS,6aS,6bR,8aR,9S,10S,12aR,12bS,14bS)-10-hydroxy-9-({[(2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6b,9,12a-pentamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,12b,13,14b-hexadecahydropicene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C/C(=O)OC[C@@]2(C)[C@@H](O)CC[C@@]3(C)[C@H]2CC[C@@]2(C)[C@@H]4CC[C@]5(CC[C@@H](C)[C@H](C)[C@H]5C4=CC[C@H]32)C(O)=O)=CC=C1O

InChI Identifier

InChI=1S/C39H54O7/c1-23-13-19-39(35(43)44)20-14-27-26(34(39)24(23)2)9-11-30-36(27,3)17-15-31-37(30,4)18-16-32(41)38(31,5)22-46-33(42)12-8-25-7-10-28(40)29(21-25)45-6/h7-10,12,21,23-24,27,30-32,34,40-41H,11,13-20,22H2,1-6H3,(H,43,44)/b12-8-/t23-,24+,27-,30+,31-,32+,34+,36+,37-,38-,39+/m1/s1

InChI Key

MSZMBCCZDCLCSY-NBWVGYPQSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Stizophyllum riparium	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroids and steroid derivatives. Steroids and steroid derivatives are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Not Available

Direct Parent

Steroids and steroid derivatives

Alternative Parents

Substituents

Steroid
Coumaric acid or derivatives
Cinnamic acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Methoxyphenol
Phenoxy compound
Anisole
Phenol ether
Styrene
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Fatty acid ester
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Fatty acyl
Cyclic alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Ether
Alcohol
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	7.57	ChemAxon
pKa (Strongest Acidic)	4.72	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	179.01 m³·mol⁻¹	ChemAxon
Polarizability	71.57 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24688217

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44584521

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,4as,6as,6br,8ar,9s,10s,12ar,12bs,14bs)-10-hydroxy-9-({[(2z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6b,9,12a-pentamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,12b,13,14b-hexadecahydropicene-4a-carboxylic acid (NP0317658)

MOL for NP0317658 ((1s,2r,4as,6as,6br,8ar,9s,10s,12ar,12bs,14bs)-10-hydroxy-9-({[(2z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6b,9,12a-pentamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,12b,13,14b-hexadecahydropicene-4a-carboxylic acid)

3D MOL for NP0317658 ((1s,2r,4as,6as,6br,8ar,9s,10s,12ar,12bs,14bs)-10-hydroxy-9-({[(2z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6b,9,12a-pentamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,12b,13,14b-hexadecahydropicene-4a-carboxylic acid)

3D SDF for NP0317658 ((1s,2r,4as,6as,6br,8ar,9s,10s,12ar,12bs,14bs)-10-hydroxy-9-({[(2z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6b,9,12a-pentamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,12b,13,14b-hexadecahydropicene-4a-carboxylic acid)

3D-SDF for NP0317658 ((1s,2r,4as,6as,6br,8ar,9s,10s,12ar,12bs,14bs)-10-hydroxy-9-({[(2z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6b,9,12a-pentamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,12b,13,14b-hexadecahydropicene-4a-carboxylic acid)

PDB for NP0317658 ((1s,2r,4as,6as,6br,8ar,9s,10s,12ar,12bs,14bs)-10-hydroxy-9-({[(2z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6b,9,12a-pentamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,12b,13,14b-hexadecahydropicene-4a-carboxylic acid)

3D PDB for NP0317658 ((1s,2r,4as,6as,6br,8ar,9s,10s,12ar,12bs,14bs)-10-hydroxy-9-({[(2z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6b,9,12a-pentamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,12b,13,14b-hexadecahydropicene-4a-carboxylic acid)

SMILES for NP0317658 ((1s,2r,4as,6as,6br,8ar,9s,10s,12ar,12bs,14bs)-10-hydroxy-9-({[(2z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6b,9,12a-pentamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,12b,13,14b-hexadecahydropicene-4a-carboxylic acid)

INCHI for NP0317658 ((1s,2r,4as,6as,6br,8ar,9s,10s,12ar,12bs,14bs)-10-hydroxy-9-({[(2z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6b,9,12a-pentamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,12b,13,14b-hexadecahydropicene-4a-carboxylic acid)

Structure for NP0317658 ((1s,2r,4as,6as,6br,8ar,9s,10s,12ar,12bs,14bs)-10-hydroxy-9-({[(2z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6b,9,12a-pentamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,12b,13,14b-hexadecahydropicene-4a-carboxylic acid)

3D Structure for NP0317658 ((1s,2r,4as,6as,6br,8ar,9s,10s,12ar,12bs,14bs)-10-hydroxy-9-({[(2z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6b,9,12a-pentamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,12b,13,14b-hexadecahydropicene-4a-carboxylic acid)