NP-MRD: Showing NP-Card for (3s,4ar,6ar,8ar,12ar,12bs,14ar,14br)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0153530)

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Record Information

Version

2.0

Created at

2022-09-02 10:12:28 UTC

Updated at

2022-09-02 10:12:28 UTC

NP-MRD ID

NP0153530

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,4ar,6ar,8ar,12ar,12bs,14ar,14br)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Description

D-Friedoolean-14-ene-3beta-ol 3-[(E)-3-(3,4-dihydroxyphenyl)acrylate] belongs to the class of organic compounds known as scalarane sesterterpenoids. These are sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions. (3s,4ar,6ar,8ar,12ar,12bs,14ar,14br)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate is found in Rhizophora mucronata. Based on a literature review very few articles have been published on D-Friedoolean-14-ene-3beta-ol 3-[(E)-3-(3,4-dihydroxyphenyl)acrylate].

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022212122D          

 43 48  0  0  1  0            999 V2000
    3.8136   -3.0591    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
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    4.1763   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  9 10  2  0  0  0  0
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M  END

     RDKit          3D

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 38 90  1  0
 38 91  1  0
 39 92  1  0
 39 93  1  0
 41 94  1  0
 41 95  1  0
 41 96  1  0
 15 67  1  6
 14 65  1  0
 14 66  1  0
 13 63  1  0
 13 64  1  0
 12 60  1  0
 12 61  1  0
 12 62  1  0
 42 97  1  1
 43 98  1  0
 43 99  1  0
 28 83  1  0
 29 84  1  0
 31 85  1  0
 32 86  1  0
 34 87  1  0
 36 88  1  0
 37 89  1  0
M  END


  Mrv1652309022212122D          

 43 48  0  0  1  0            999 V2000
    3.8136   -3.0591    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
    4.7321   -3.5894    0.0000 C   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   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -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
    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
    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
    7.0638   -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
    8.3013   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8888   -1.3480    0.0000 C   0  0  2  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
   10.3638   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2205   -0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1390   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -2.0625    0.0000 C   0  0  1  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
   12.0138   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6013   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8388   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2513   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0763   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4888    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3138    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5513   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3138   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7263   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4888   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -2.7770    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  2  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
    5.8263   -2.0625    0.0000 C   0  0  2  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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  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
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 30 37  1  0  0  0  0
 24 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 20 40  1  0  0  0  0
 15 40  1  0  0  0  0
 40 41  1  1  0  0  0
 11 42  1  0  0  0  0
  6 42  1  0  0  0  0
 42 43  1  6  0  0  0
  2 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0153530

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CC[C@]2(C)CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@H](CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1)OC(=O)\C=C\C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H56O4/c1-34(2)21-22-36(5)17-13-29-38(7)18-14-28-35(3,4)32(43-33(42)12-10-25-9-11-26(40)27(41)23-25)16-20-37(28,6)30(38)15-19-39(29,8)31(36)24-34/h9-13,23,28,30-32,40-41H,14-22,24H2,1-8H3/b12-10+/t28-,30+,31+,32-,36-,37-,38-,39+/m0/s1

> <INCHI_KEY>
YOFAJHKDASWQBG-DIVHEEHWSA-N

> <FORMULA>
C39H56O4

> <MOLECULAR_WEIGHT>
588.873

> <EXACT_MASS>
588.417860283

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
71.88686138844511

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4aR,6aR,8aR,12aR,12bS,14aR,14bR)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
8.12

> <JCHEM_LOGP>
9.829900909000003

> <ALOGPS_LOGS>
-6.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.612464945867782

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.208619942595528

> <JCHEM_PKA_STRONGEST_BASIC>
-6.283760827585149

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
175.43679999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.30e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4aR,6aR,8aR,12aR,12bS,14aR,14bR)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       7.119  -5.710   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.566  -5.184   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.833  -6.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.796  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.566  -2.516   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.106  -2.516   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -1.183   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.876  -1.183   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.416  -1.183   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.186  -2.516   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.416  -3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.646  -5.184   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.186  -5.184   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.726  -5.184   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.496  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.726  -2.516   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.956  -1.183   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.496  -1.183   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.036  -1.183   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.806  -2.516   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.346  -2.516   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.078  -1.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.793  -1.990   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.116  -3.850   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      21.656  -3.850   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      22.426  -2.516   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      21.656  -1.183   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      23.966  -2.516   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      24.736  -1.183   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.276  -1.183   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      27.046   0.151   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      28.586   0.151   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      29.356  -1.183   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      30.896  -1.183   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      28.586  -2.516   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      29.356  -3.850   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      27.046  -2.516   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.346  -5.184   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.806  -5.184   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.036  -3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.266  -5.184   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.876  -3.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.106  -5.184   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   43                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   42                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   13   42                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   40                                                  
CONECT   16   15   10   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   40                                                  
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   38                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   30                                                       
CONECT   38   24   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   20   15   41                                             
CONECT   41   40                                                            
CONECT   42   11    6   43                                                  
CONECT   43   42    2                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Value	Source
D-Friedoolean-14-ene-3b-ol 3-[(e)-3-(3,4-dihydroxyphenyl)acrylate]	Generator
D-Friedoolean-14-ene-3b-ol 3-[(e)-3-(3,4-dihydroxyphenyl)acrylic acid]	Generator
D-Friedoolean-14-ene-3beta-ol 3-[(e)-3-(3,4-dihydroxyphenyl)acrylic acid]	Generator
D-Friedoolean-14-ene-3β-ol 3-[(e)-3-(3,4-dihydroxyphenyl)acrylate]	Generator
D-Friedoolean-14-ene-3β-ol 3-[(e)-3-(3,4-dihydroxyphenyl)acrylic acid]	Generator

Chemical Formula

C₃₉H₅₆O₄

Average Mass

588.8730 Da

Monoisotopic Mass

588.41786 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1(C)CC[C@]2(C)CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@H](CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1)OC(=O)\C=C\C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C39H56O4/c1-34(2)21-22-36(5)17-13-29-38(7)18-14-28-35(3,4)32(43-33(42)12-10-25-9-11-26(40)27(41)23-25)16-20-37(28,6)30(38)15-19-39(29,8)31(36)24-34/h9-13,23,28,30-32,40-41H,14-22,24H2,1-8H3/b12-10+/t28-,30+,31+,32-,36-,37-,38-,39+/m0/s1

InChI Key

YOFAJHKDASWQBG-DIVHEEHWSA-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
Rhizophora mucronata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as scalarane sesterterpenoids. These are sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Scalarane sesterterpenoids

Alternative Parents

Substituents

Scalarane sesterterpenoid
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Carbonyl group
Organic oxygen 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	8.12	ALOGPS
logP	9.83	ChemAxon
logS	-6.8	ALOGPS

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

9459748

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11284754

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,4ar,6ar,8ar,12ar,12bs,14ar,14br)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0153530)

MOL for NP0153530 ((3s,4ar,6ar,8ar,12ar,12bs,14ar,14br)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D MOL for NP0153530 ((3s,4ar,6ar,8ar,12ar,12bs,14ar,14br)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D SDF for NP0153530 ((3s,4ar,6ar,8ar,12ar,12bs,14ar,14br)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D-SDF for NP0153530 ((3s,4ar,6ar,8ar,12ar,12bs,14ar,14br)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

PDB for NP0153530 ((3s,4ar,6ar,8ar,12ar,12bs,14ar,14br)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D PDB for NP0153530 ((3s,4ar,6ar,8ar,12ar,12bs,14ar,14br)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

SMILES for NP0153530 ((3s,4ar,6ar,8ar,12ar,12bs,14ar,14br)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

INCHI for NP0153530 ((3s,4ar,6ar,8ar,12ar,12bs,14ar,14br)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

Structure for NP0153530 ((3s,4ar,6ar,8ar,12ar,12bs,14ar,14br)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D Structure for NP0153530 ((3s,4ar,6ar,8ar,12ar,12bs,14ar,14br)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)