NP-MRD: Showing NP-Card for (1s,2r,4as,4br,6ar,7r,8r,9r,10ar,10bs)-1,9-dihydroxy-7-(hydroxymethyl)-4',4',4b,7,10a-pentamethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11-dodecahydrospiro[chrysene-2,1'-cyclopentan]-8-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate (NP0326127)

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Record Information

Version

2.0

Created at

2022-09-12 07:25:02 UTC

Updated at

2022-09-12 07:25:02 UTC

NP-MRD ID

NP0326127

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,4as,4br,6ar,7r,8r,9r,10ar,10bs)-1,9-dihydroxy-7-(hydroxymethyl)-4',4',4b,7,10a-pentamethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11-dodecahydrospiro[chrysene-2,1'-cyclopentan]-8-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate

Description

CHEMBL2088295 belongs to the class of organic compounds known as 12-beta-hydroxysteroids. These are hydroxysteroids carrying a beta-hydroxyl group at the 12-position. (1s,2r,4as,4br,6ar,7r,8r,9r,10ar,10bs)-1,9-dihydroxy-7-(hydroxymethyl)-4',4',4b,7,10a-pentamethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11-dodecahydrospiro[chrysene-2,1'-cyclopentan]-8-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate is found in Leonurus japonicus. Based on a literature review very few articles have been published on CHEMBL2088295.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122209252D          

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M  END

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M  END


  Mrv1652309122209252D          

 43 48  0  0  1  0            999 V2000
    7.4218    0.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6205    0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8995    1.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5091   -0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6972   -0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3069    0.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9947    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1773    1.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    0.7303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9842   -0.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4790   -0.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6615   -0.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493    0.1896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8546    0.8417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3598    1.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424    1.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250    1.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    1.0647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5319    0.3010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8441   -0.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0267   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092   -0.2397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2960   -0.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030    0.5240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9204    0.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7273    2.0513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500    1.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3622    2.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569    2.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1691    3.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639    4.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8464    4.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3412    4.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342    3.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395    2.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4023    1.1762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2319    1.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4852    1.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.3356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8016   -0.1449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1138   -0.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776    1.1031    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
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  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  2  0  0  0  0
 30 36  1  0  0  0  0
 24 37  1  0  0  0  0
 18 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  1  0  0  0
 39 40  1  0  0  0  0
 10 41  1  0  0  0  0
  6 41  1  0  0  0  0
 41 42  1  6  0  0  0
  6 43  1  0  0  0  0
  2 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0326127

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CC[C@@]2(C1)CC[C@@H]1C(=CC[C@H]3[C@@]1(C)CC[C@H]1[C@](C)(CO)[C@@H](OC(=O)\C=C/C4=CC=C(O)C=C4)[C@H](O)C[C@]31C)[C@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C37H52O6/c1-33(2)18-19-37(21-33)17-14-26-25(31(37)42)11-12-28-34(26,3)16-15-29-35(28,4)20-27(40)32(36(29,5)22-38)43-30(41)13-8-23-6-9-24(39)10-7-23/h6-11,13,26-29,31-32,38-40,42H,12,14-22H2,1-5H3/b13-8-/t26-,27-,28+,29-,31-,32+,34+,35-,36+,37-/m1/s1

> <INCHI_KEY>
INOPWOULITWYGE-WREYXFRTSA-N

> <FORMULA>
C37H52O6

> <MOLECULAR_WEIGHT>
592.817

> <EXACT_MASS>
592.376389394

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
67.93449225488767

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4aS,4bR,6aR,7R,8R,9R,10aR,10bS)-1,9-dihydroxy-7-(hydroxymethyl)-4',4',4b,7,10a-pentamethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11-tetradecahydro-1H-spiro[chrysene-2,1'-cyclopentane]-8-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
6.115821643666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.082892028944116

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.398588305797373

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5369510006512103

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
168.9299

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4aS,4bR,6aR,7R,8R,9R,10aR,10bS)-1,9-dihydroxy-7-(hydroxymethyl)-4',4',4b,7,10a-pentamethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11-dodecahydrospiro[chrysene-2,1'-cyclopentane]-8-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      13.854   1.023   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.358   1.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.879   2.839   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.150  -0.136   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.635  -0.410   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.906   0.947   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.323   2.372   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.798   2.581   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.854   1.363   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.437  -0.062   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.494  -1.280   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.968  -1.072   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.385   0.354   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.329   1.571   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.272   2.789   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.746   2.997   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.220   3.205   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.277   1.987   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.860   0.562   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.442  -0.864   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.916  -0.655   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.391  -0.447   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.553  -1.665   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.192   0.978   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.718   1.186   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.301   2.612   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.358   3.829   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.827   2.820   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.409   4.245   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.466   5.463   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.049   6.888   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.106   8.106   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.580   7.897   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.637   9.115   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.997   6.472   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.940   5.255   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.751   2.195   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.433   3.181   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.906   3.728   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.310   4.360   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.963  -0.270   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.546  -1.696   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      10.971   2.059   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   41   43                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   41                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13    9   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   37                                                  
CONECT   19   18   13   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   37                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   30                                                       
CONECT   37   24   18   38   39                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39                                                            
CONECT   41   10    6   42                                                  
CONECT   42   41                                                            
CONECT   43    6    2                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₂O₆

Average Mass

592.8170 Da

Monoisotopic Mass

592.37639 Da

IUPAC Name

(1S,2R,4aS,4bR,6aR,7R,8R,9R,10aR,10bS)-1,9-dihydroxy-7-(hydroxymethyl)-4',4',4b,7,10a-pentamethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11-tetradecahydro-1H-spiro[chrysene-2,1'-cyclopentane]-8-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

(1S,2R,4aS,4bR,6aR,7R,8R,9R,10aR,10bS)-1,9-dihydroxy-7-(hydroxymethyl)-4',4',4b,7,10a-pentamethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11-dodecahydrospiro[chrysene-2,1'-cyclopentane]-8-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

CC1(C)CC[C@@]2(C1)CC[C@@H]1C(=CC[C@H]3[C@@]1(C)CC[C@H]1[C@](C)(CO)[C@@H](OC(=O)\C=C/C4=CC=C(O)C=C4)[C@H](O)C[C@]31C)[C@H]2O

InChI Identifier

InChI=1S/C37H52O6/c1-33(2)18-19-37(21-33)17-14-26-25(31(37)42)11-12-28-34(26,3)16-15-29-35(28,4)20-27(40)32(36(29,5)22-38)43-30(41)13-8-23-6-9-24(39)10-7-23/h6-11,13,26-29,31-32,38-40,42H,12,14-22H2,1-5H3/b13-8-/t26-,27-,28+,29-,31-,32+,34+,35-,36+,37-/m1/s1

InChI Key

INOPWOULITWYGE-WREYXFRTSA-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
Leonurus japonicus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 12-beta-hydroxysteroids. These are hydroxysteroids carrying a beta-hydroxyl group at the 12-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

12-beta-hydroxysteroids

Alternative Parents

Substituents

12-beta-hydroxysteroid
Coumaric acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Styrene
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Primary alcohol
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	6.12	ChemAxon
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-0.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	168.93 m³·mol⁻¹	ChemAxon
Polarizability	67.93 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

28515904

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70687000

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,4br,6ar,7r,8r,9r,10ar,10bs)-1,9-dihydroxy-7-(hydroxymethyl)-4',4',4b,7,10a-pentamethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11-dodecahydrospiro[chrysene-2,1'-cyclopentan]-8-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate (NP0326127)

MOL for NP0326127 ((1s,2r,4as,4br,6ar,7r,8r,9r,10ar,10bs)-1,9-dihydroxy-7-(hydroxymethyl)-4',4',4b,7,10a-pentamethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11-dodecahydrospiro[chrysene-2,1'-cyclopentan]-8-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)

3D MOL for NP0326127 ((1s,2r,4as,4br,6ar,7r,8r,9r,10ar,10bs)-1,9-dihydroxy-7-(hydroxymethyl)-4',4',4b,7,10a-pentamethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11-dodecahydrospiro[chrysene-2,1'-cyclopentan]-8-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)

3D SDF for NP0326127 ((1s,2r,4as,4br,6ar,7r,8r,9r,10ar,10bs)-1,9-dihydroxy-7-(hydroxymethyl)-4',4',4b,7,10a-pentamethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11-dodecahydrospiro[chrysene-2,1'-cyclopentan]-8-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)

3D-SDF for NP0326127 ((1s,2r,4as,4br,6ar,7r,8r,9r,10ar,10bs)-1,9-dihydroxy-7-(hydroxymethyl)-4',4',4b,7,10a-pentamethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11-dodecahydrospiro[chrysene-2,1'-cyclopentan]-8-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)

PDB for NP0326127 ((1s,2r,4as,4br,6ar,7r,8r,9r,10ar,10bs)-1,9-dihydroxy-7-(hydroxymethyl)-4',4',4b,7,10a-pentamethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11-dodecahydrospiro[chrysene-2,1'-cyclopentan]-8-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)

3D PDB for NP0326127 ((1s,2r,4as,4br,6ar,7r,8r,9r,10ar,10bs)-1,9-dihydroxy-7-(hydroxymethyl)-4',4',4b,7,10a-pentamethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11-dodecahydrospiro[chrysene-2,1'-cyclopentan]-8-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)

SMILES for NP0326127 ((1s,2r,4as,4br,6ar,7r,8r,9r,10ar,10bs)-1,9-dihydroxy-7-(hydroxymethyl)-4',4',4b,7,10a-pentamethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11-dodecahydrospiro[chrysene-2,1'-cyclopentan]-8-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)

INCHI for NP0326127 ((1s,2r,4as,4br,6ar,7r,8r,9r,10ar,10bs)-1,9-dihydroxy-7-(hydroxymethyl)-4',4',4b,7,10a-pentamethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11-dodecahydrospiro[chrysene-2,1'-cyclopentan]-8-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)

Structure for NP0326127 ((1s,2r,4as,4br,6ar,7r,8r,9r,10ar,10bs)-1,9-dihydroxy-7-(hydroxymethyl)-4',4',4b,7,10a-pentamethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11-dodecahydrospiro[chrysene-2,1'-cyclopentan]-8-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)

3D Structure for NP0326127 ((1s,2r,4as,4br,6ar,7r,8r,9r,10ar,10bs)-1,9-dihydroxy-7-(hydroxymethyl)-4',4',4b,7,10a-pentamethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11-dodecahydrospiro[chrysene-2,1'-cyclopentan]-8-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)