NP-MRD: Showing NP-Card for (6bs,8as,11r,12ar,12bs,14ar)-2-hydroxy-4,6b,8a,11,12b,14a-hexamethyl-5,10-dioxo-7,8,9,11,12,12a,13,14-octahydropicen-3-yl 4-hydroxy-3-methoxybenzoate (NP0292276)

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Record Information

Version

2.0

Created at

2022-09-09 23:43:57 UTC

Updated at

2022-09-09 23:43:57 UTC

NP-MRD ID

NP0292276

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6bs,8as,11r,12ar,12bs,14ar)-2-hydroxy-4,6b,8a,11,12b,14a-hexamethyl-5,10-dioxo-7,8,9,11,12,12a,13,14-octahydropicen-3-yl 4-hydroxy-3-methoxybenzoate

Description

(6BS,8aS,11R,12aR,12bS,14aR)-2-hydroxy-4,6b,8a,11,12b,14a-hexamethyl-5,10-dioxo-5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-tetradecahydropicen-3-yl 4-hydroxy-3-methoxybenzoate belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. (6bs,8as,11r,12ar,12bs,14ar)-2-hydroxy-4,6b,8a,11,12b,14a-hexamethyl-5,10-dioxo-7,8,9,11,12,12a,13,14-octahydropicen-3-yl 4-hydroxy-3-methoxybenzoate is found in Monteverdia ilicifolia. Based on a literature review very few articles have been published on (6bS,8aS,11R,12aR,12bS,14aR)-2-hydroxy-4,6b,8a,11,12b,14a-hexamethyl-5,10-dioxo-5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-tetradecahydropicen-3-yl 4-hydroxy-3-methoxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102201432D          

 43 48  0  0  1  0            999 V2000
   -0.3612   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3612   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END

     RDKit          3D

 85 90  0  0  0  0  0  0  0  0999 V2000
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   10.6242   -0.4198   -1.1238 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3915   -0.0354    0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 50  1  0
 16 51  1  0
 16 52  1  0
M  END


  Mrv1652309102201432D          

 43 48  0  0  1  0            999 V2000
   -0.3612   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1763   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4763   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9513   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7763   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3013   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7138   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2388   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -2.7770    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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 33 32  1  1  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 20 38  1  0  0  0  0
 13 38  1  0  0  0  0
 38 39  1  6  0  0  0
  5 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
  3 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0292276

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)C(=O)OC1=C(O)C=C2C(C(=O)C=C3[C@@]2(C)CC[C@@]2(C)[C@@H]4C[C@@H](C)C(=O)C[C@]4(C)CC[C@]32C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C36H42O7/c1-19-14-28-33(3,18-26(19)40)10-12-36(6)29-17-24(38)30-20(2)31(43-32(41)21-8-9-23(37)27(15-21)42-7)25(39)16-22(30)34(29,4)11-13-35(28,36)5/h8-9,15-17,19,28,37,39H,10-14,18H2,1-7H3/t19-,28-,33+,34+,35+,36-/m1/s1

> <INCHI_KEY>
XFQFUOBIKODHGY-DQIHTCDUSA-N

> <FORMULA>
C36H42O7

> <MOLECULAR_WEIGHT>
586.725

> <EXACT_MASS>
586.293053692

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
66.04723012515325

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6bS,8aS,11R,12aR,12bS,14aR)-2-hydroxy-4,6b,8a,11,12b,14a-hexamethyl-5,10-dioxo-5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-tetradecahydropicen-3-yl 4-hydroxy-3-methoxybenzoate

> <JCHEM_LOGP>
7.857651119333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.131409696196025

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.483153003120687

> <JCHEM_PKA_STRONGEST_BASIC>
-4.895393339933016

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
165.0298

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6bS,8aS,11R,12aR,12bS,14aR)-2-hydroxy-4,6b,8a,11,12b,14a-hexamethyl-5,10-dioxo-7,8,9,11,12,12a,13,14-octahydropicen-3-yl 4-hydroxy-3-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.674  -2.516   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.866  -2.516   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.636  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.176  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.946  -5.184   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.486  -5.184   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.256  -6.517   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       6.256  -3.850   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.796  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.566  -5.184   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.796  -6.517   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.106  -5.184   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.876  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.106  -2.516   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.566  -2.516   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.796  -1.183   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.876  -1.183   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.106   0.151   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.416  -1.183   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.186  -2.516   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.726  -2.516   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.956  -1.183   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.496  -1.183   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.036  -1.183   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.806  -2.516   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.576  -1.183   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.346  -2.516   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.116  -3.850   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      21.656  -3.850   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      19.346  -5.184   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.116  -6.517   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.806  -5.184   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.036  -3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.496  -3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.266  -5.184   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.726  -5.184   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.186  -5.184   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.416  -3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.646  -5.184   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.176  -6.517   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.636  -6.517   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.866  -5.184   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.674  -5.184   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   42                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   40                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   38                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14    9   16                                                  
CONECT   16   15                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   38                                                  
CONECT   21   20   22   23   34                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   33                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   25   34                                                  
CONECT   34   33   21   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   20   13   39                                             
CONECT   39   38                                                            
CONECT   40    5   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41    3   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Value	Source
(6BS,8AS,11R,12ar,12BS,14ar)-2-hydroxy-4,6b,8a,11,12b,14a-hexamethyl-5,10-dioxo-5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-tetradecahydropicen-3-yl 4-hydroxy-3-methoxybenzoic acid	Generator

Chemical Formula

C₃₆H₄₂O₇

Average Mass

586.7250 Da

Monoisotopic Mass

586.29305 Da

IUPAC Name

(6bS,8aS,11R,12aR,12bS,14aR)-2-hydroxy-4,6b,8a,11,12b,14a-hexamethyl-5,10-dioxo-5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-tetradecahydropicen-3-yl 4-hydroxy-3-methoxybenzoate

Traditional Name

(6bS,8aS,11R,12aR,12bS,14aR)-2-hydroxy-4,6b,8a,11,12b,14a-hexamethyl-5,10-dioxo-7,8,9,11,12,12a,13,14-octahydropicen-3-yl 4-hydroxy-3-methoxybenzoate

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C(=O)OC1=C(O)C=C2C(C(=O)C=C3[C@@]2(C)CC[C@@]2(C)[C@@H]4C[C@@H](C)C(=O)C[C@]4(C)CC[C@]32C)=C1C

InChI Identifier

InChI=1S/C36H42O7/c1-19-14-28-33(3,18-26(19)40)10-12-36(6)29-17-24(38)30-20(2)31(43-32(41)21-8-9-23(37)27(15-21)42-7)25(39)16-22(30)34(29,4)11-13-35(28,36)5/h8-9,15-17,19,28,37,39H,10-14,18H2,1-7H3/t19-,28-,33+,34+,35+,36-/m1/s1

InChI Key

XFQFUOBIKODHGY-DQIHTCDUSA-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
Monteverdia ilicifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Not Available

Direct Parent

Phenanthrenes and derivatives

Alternative Parents

Substituents

Phenanthrene
P-hydroxybenzoic acid ester
M-methoxybenzoic acid or derivatives
Benzoate ester
Methoxyphenol
Naphthalene
Phenol ester
Benzoic acid or derivatives
Anisole
Phenoxy compound
Benzoyl
Methoxybenzene
Aryl ketone
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Ketone
Carboxylic acid ester
Cyclic ketone
Ether
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
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	7.86	ChemAxon
pKa (Strongest Acidic)	8.48	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	165.03 m³·mol⁻¹	ChemAxon
Polarizability	66.05 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	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

102319301

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (6bs,8as,11r,12ar,12bs,14ar)-2-hydroxy-4,6b,8a,11,12b,14a-hexamethyl-5,10-dioxo-7,8,9,11,12,12a,13,14-octahydropicen-3-yl 4-hydroxy-3-methoxybenzoate (NP0292276)

MOL for NP0292276 ((6bs,8as,11r,12ar,12bs,14ar)-2-hydroxy-4,6b,8a,11,12b,14a-hexamethyl-5,10-dioxo-7,8,9,11,12,12a,13,14-octahydropicen-3-yl 4-hydroxy-3-methoxybenzoate)

3D MOL for NP0292276 ((6bs,8as,11r,12ar,12bs,14ar)-2-hydroxy-4,6b,8a,11,12b,14a-hexamethyl-5,10-dioxo-7,8,9,11,12,12a,13,14-octahydropicen-3-yl 4-hydroxy-3-methoxybenzoate)

3D SDF for NP0292276 ((6bs,8as,11r,12ar,12bs,14ar)-2-hydroxy-4,6b,8a,11,12b,14a-hexamethyl-5,10-dioxo-7,8,9,11,12,12a,13,14-octahydropicen-3-yl 4-hydroxy-3-methoxybenzoate)

3D-SDF for NP0292276 ((6bs,8as,11r,12ar,12bs,14ar)-2-hydroxy-4,6b,8a,11,12b,14a-hexamethyl-5,10-dioxo-7,8,9,11,12,12a,13,14-octahydropicen-3-yl 4-hydroxy-3-methoxybenzoate)

PDB for NP0292276 ((6bs,8as,11r,12ar,12bs,14ar)-2-hydroxy-4,6b,8a,11,12b,14a-hexamethyl-5,10-dioxo-7,8,9,11,12,12a,13,14-octahydropicen-3-yl 4-hydroxy-3-methoxybenzoate)

3D PDB for NP0292276 ((6bs,8as,11r,12ar,12bs,14ar)-2-hydroxy-4,6b,8a,11,12b,14a-hexamethyl-5,10-dioxo-7,8,9,11,12,12a,13,14-octahydropicen-3-yl 4-hydroxy-3-methoxybenzoate)

SMILES for NP0292276 ((6bs,8as,11r,12ar,12bs,14ar)-2-hydroxy-4,6b,8a,11,12b,14a-hexamethyl-5,10-dioxo-7,8,9,11,12,12a,13,14-octahydropicen-3-yl 4-hydroxy-3-methoxybenzoate)

INCHI for NP0292276 ((6bs,8as,11r,12ar,12bs,14ar)-2-hydroxy-4,6b,8a,11,12b,14a-hexamethyl-5,10-dioxo-7,8,9,11,12,12a,13,14-octahydropicen-3-yl 4-hydroxy-3-methoxybenzoate)

Structure for NP0292276 ((6bs,8as,11r,12ar,12bs,14ar)-2-hydroxy-4,6b,8a,11,12b,14a-hexamethyl-5,10-dioxo-7,8,9,11,12,12a,13,14-octahydropicen-3-yl 4-hydroxy-3-methoxybenzoate)

3D Structure for NP0292276 ((6bs,8as,11r,12ar,12bs,14ar)-2-hydroxy-4,6b,8a,11,12b,14a-hexamethyl-5,10-dioxo-7,8,9,11,12,12a,13,14-octahydropicen-3-yl 4-hydroxy-3-methoxybenzoate)