NP-MRD: Showing NP-Card for 4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1h-picen-3-yl 3-(3,5-dihydroxyphenyl)prop-2-enoate (NP0319787)

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Record Information

Version

2.0

Created at

2022-09-11 21:00:32 UTC

Updated at

2022-09-11 21:00:32 UTC

NP-MRD ID

NP0319787

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1h-picen-3-yl 3-(3,5-dihydroxyphenyl)prop-2-enoate

Description

4,4,6A,6b,8a,11,11,14b-octamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl 3-(3,5-dihydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 4,4,6A,6b,8a,11,11,14b-octamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl 3-(3,5-dihydroxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231523592D          

 44 49  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 23 76  1  0
 23 77  1  0
 24 78  1  0
 24 79  1  0
 24 80  1  0
 21 74  1  6
 20 72  1  0
 20 73  1  0
 19 70  1  0
 19 71  1  0
 18 67  1  0
 18 68  1  0
 18 69  1  0
 43 96  1  6
 44 97  1  0
 44 98  1  0
M  END


  Mrv1533004231523592D          

 44 49  0  0  0  0            999 V2000
   -0.4733   -3.5409    0.0000 C   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
    0.4452   -3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  0  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   -4.5375    0.0000 C   0  0  0  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   -3.1086    0.0000 O   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  0  0  0  0  0  0  0  0  0  0
    4.4270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    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
    7.3145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -3.8230    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
    6.8522   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   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  0  0  0  0  0  0  0  0  0  0
    3.6882   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    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  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  0  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  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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 23  1  4  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 27 34  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 17 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 10 41  1  0  0  0  0
 16 41  1  0  0  0  0
 41 42  1  0  0  0  0
 12 43  1  0  0  0  0
  6 43  1  0  0  0  0
 43 44  1  0  0  0  0
  2 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0319787

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC(=O)C=CC6=CC(O)=CC(O)=C6)C(C)(C)C5CCC34C)C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H54O5/c1-34(2)15-16-36(5)17-18-38(7)27(28(36)23-34)22-29(42)33-37(6)13-12-31(35(3,4)30(37)11-14-39(33,38)8)44-32(43)10-9-24-19-25(40)21-26(41)20-24/h9-10,19-22,28,30-31,33,40-41H,11-18,23H2,1-8H3

> <INCHI_KEY>
JSKHKBZBSJRPBG-UHFFFAOYSA-N

> <FORMULA>
C39H54O5

> <MOLECULAR_WEIGHT>
602.856

> <EXACT_MASS>
602.397124839

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
70.99865966328049

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl 3-(3,5-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
8.04

> <JCHEM_LOGP>
9.266395512

> <ALOGPS_LOGS>
-6.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.586308789003477

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.135199453227166

> <JCHEM_PKA_STRONGEST_BASIC>
-5.090810752723109

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
176.0808

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl 3-(3,5-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      -0.883  -6.610   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.831  -5.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.494  -5.803   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      14.424  -7.136   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.654  -5.803   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      15.964  -7.136   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.734  -5.803   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.274  -5.803   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.044  -4.469   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.584  -4.469   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      21.354  -3.135   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      21.354  -5.803   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.584  -7.136   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      21.354  -8.470   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      19.044  -7.136   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.885 -11.335   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   44                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   43                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   41                                             
CONECT   11   10                                                            
CONECT   12   10   13   43                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   41                                                  
CONECT   17   16   18   19   38                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   35                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   27                                                       
CONECT   35   21   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   17   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   10   16   42                                             
CONECT   42   41                                                            
CONECT   43   12    6   44                                                  
CONECT   44   43    2                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

View in JSmol

Synonyms

Value	Source
4,4,6a,6b,8a,11,11,14b-Octamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl 3-(3,5-dihydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₉H₅₄O₅

Average Mass

602.8560 Da

Monoisotopic Mass

602.39712 Da

IUPAC Name

4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl 3-(3,5-dihydroxyphenyl)prop-2-enoate

Traditional Name

4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl 3-(3,5-dihydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

CC1(C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC(=O)C=CC6=CC(O)=CC(O)=C6)C(C)(C)C5CCC34C)C2C1

InChI Identifier

InChI=1S/C39H54O5/c1-34(2)15-16-36(5)17-18-38(7)27(28(36)23-34)22-29(42)33-37(6)13-12-31(35(3,4)30(37)11-14-39(33,38)8)44-32(43)10-9-24-19-25(40)21-26(41)20-24/h9-10,19-22,28,30-31,33,40-41H,11-18,23H2,1-8H3

InChI Key

JSKHKBZBSJRPBG-UHFFFAOYSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Resorcinol
Styrene
Cyclohexenone
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
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	8.04	ALOGPS
logP	9.27	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	9.14	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	176.08 m³·mol⁻¹	ChemAxon
Polarizability	71 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1h-picen-3-yl 3-(3,5-dihydroxyphenyl)prop-2-enoate (NP0319787)

MOL for NP0319787 (4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1h-picen-3-yl 3-(3,5-dihydroxyphenyl)prop-2-enoate)

3D MOL for NP0319787 (4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1h-picen-3-yl 3-(3,5-dihydroxyphenyl)prop-2-enoate)

3D SDF for NP0319787 (4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1h-picen-3-yl 3-(3,5-dihydroxyphenyl)prop-2-enoate)

3D-SDF for NP0319787 (4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1h-picen-3-yl 3-(3,5-dihydroxyphenyl)prop-2-enoate)

PDB for NP0319787 (4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1h-picen-3-yl 3-(3,5-dihydroxyphenyl)prop-2-enoate)

3D PDB for NP0319787 (4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1h-picen-3-yl 3-(3,5-dihydroxyphenyl)prop-2-enoate)

SMILES for NP0319787 (4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1h-picen-3-yl 3-(3,5-dihydroxyphenyl)prop-2-enoate)

INCHI for NP0319787 (4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1h-picen-3-yl 3-(3,5-dihydroxyphenyl)prop-2-enoate)

Structure for NP0319787 (4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1h-picen-3-yl 3-(3,5-dihydroxyphenyl)prop-2-enoate)

3D Structure for NP0319787 (4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1h-picen-3-yl 3-(3,5-dihydroxyphenyl)prop-2-enoate)