NP-MRD: Showing NP-Card for Stigmast-7-en-3-ol (NP0045804)

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Record Information

Version

2.0

Created at

2022-03-17 19:43:32 UTC

Updated at

2022-03-17 19:43:32 UTC

NP-MRD ID

NP0045804

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Stigmast-7-en-3-ol

Description

Stigmast-7-en-3-ol, also known as schottenol or delta(7)-stigmastenol, belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Stigmast-7-en-3-ol is found in Coffea charrieriana, Coffea congensis, Coffea eugenioides , Coffea hetero calyx, Coffea humblotiana, Coffea humilis, Coffea kapakata, Coffea liberica var.dewevrei , Coffea liberica var.liberica , Coffea pseudozanguebariae, Coffea racemosa, Coffea salvatrix, Coffea sessiliflora, Coffea stenophylla, Mytilus edulis and Perna canaliculus . Stigmast-7-en-3-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241220432D          

 30 33  0  0  1  0            999 V2000
   -1.2354   -3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804   -2.4985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1735   -2.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815   -1.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705   -0.9293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2156   -0.1447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7676    0.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746    0.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8296   -0.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775   -1.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5325   -1.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127    1.2531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9252    1.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732    2.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805    2.2451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0950    2.6576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0950    3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384    2.2451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2384    1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529    1.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529    3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673    2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2943    1.4246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8463    0.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5914    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0789    1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3364   -0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 12  7  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 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
 20 23  1  6  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 15 26  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  6 28  1  0  0  0  0
 26 29  1  6  0  0  0
  5 30  1  6  0  0  0
M  END


  Mrv0541 02241220432D          

 30 33  0  0  1  0            999 V2000
   -1.2354   -3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804   -2.4985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1735   -2.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815   -1.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705   -0.9293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2156   -0.1447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7676    0.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746    0.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8296   -0.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775   -1.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5325   -1.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127    1.2531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9252    1.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732    2.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805    2.2451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0950    2.6576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0950    3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384    2.2451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2384    1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529    1.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529    3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673    2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2943    1.4246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8463    0.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5914    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0789    1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3364   -0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 12  7  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 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
 20 23  1  6  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 15 26  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  6 28  1  0  0  0  0
 26 29  1  6  0  0  0
  5 30  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0045804

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21-,22?,23+,25-,26+,27+,28+,29-/m1/s1

> <INCHI_KEY>
YSKVBPGQYRAUQO-NEWNUQLJSA-N

> <FORMULA>
C29H50O

> <MOLECULAR_WEIGHT>
414.7067

> <EXACT_MASS>
414.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
54.295486760301046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S,11R,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

> <ALOGPS_LOGP>
7.92

> <JCHEM_LOGP>
7.844476792000004

> <ALOGPS_LOGS>
-7.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.361777845540015

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3283583703607977

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
129.7661

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,11R,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -2.306  -6.128   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.830  -4.664   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.324  -4.344   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.152  -2.879   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.878  -1.735   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.402  -0.270   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.433   0.874   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.939   0.554   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.415  -0.910   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.385  -2.055   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.861  -3.519   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.957   2.339   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.727   3.673   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.697   4.817   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.710   4.191   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.044   4.961   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.044   6.501   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.378   4.191   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.711   4.961   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.045   4.191   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.045   2.651   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.379   1.881   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.379   4.961   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.379   6.501   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.712   4.191   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.549   2.659   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.580   1.515   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.104   0.050   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.014   3.135   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.628  -1.415   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10   30                                             
CONECT    6    5    7   28                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10    2                                                       
CONECT   12    7   13   26                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   26                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   15   12   27   29                                             
CONECT   27   26   28                                                       
CONECT   28   27    6                                                       
CONECT   29   26                                                            
CONECT   30    5                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

View in JSmol

Synonyms

Value	Source
Stigmast-7-enol, (3beta,5alpha,24S)-isomer	MeSH
Stigmast-7-enol, (3beta,5alpha)-isomer	MeSH
22,23-Dihydrospinasterol	MeSH
Stigmast-7-enol	MeSH
Schottenol	MeSH
delta(7)-Stigmastenol	MeSH

Chemical Formula

C₂₉H₅₀O

Average Mass

414.7067 Da

Monoisotopic Mass

414.38617 Da

IUPAC Name

(1R,2S,5S,11R,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

Traditional Name

(1R,2S,5S,11R,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

CAS Registry Number

6869-99-4

SMILES

CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

InChI Identifier

InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21-,22?,23+,25-,26+,27+,28+,29-/m1/s1

InChI Key

YSKVBPGQYRAUQO-NEWNUQLJSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Coffea canephora	FooDB	KNAPSACK
Coffea charrieriana	Plant	KNApSAcK
Coffea congensis	Plant	KNApSAcK
Coffea eugenioides	Plant	KNApSAcK
Coffea hetero calyx	Plant	KNApSAcK
Coffea humblotiana	Plant	KNApSAcK
Coffea humilis	Plant	KNApSAcK
Coffea kapakata	Plant	KNApSAcK
Coffea liberica var.dewevrei	Plant	KNApSAcK
Coffea liberica var.liberica	Plant	KNApSAcK
Coffea pseudozanguebariae	Plant	KNApSAcK
Coffea racemosa	Plant	KNApSAcK
Coffea salvatrix	Plant	KNApSAcK
Coffea sessiliflora	Plant	KNApSAcK
Coffea stenophylla	Plant	KNApSAcK
Juglans regia	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Mytilus edulis	-	KNApSAcK
Perna canaliculus	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

Triterpenoid
Stigmastane-skeleton
3-beta-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-7-steroid
Delta-7-steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	7.92	ALOGPS
logP	7.84	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	18.36	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	129.77 m³·mol⁻¹	ChemAxon
Polarizability	54.3 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB001850

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

3080632

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Stigmast-7-en-3-ol (NP0045804)

MOL for NP0045804 (Stigmast-7-en-3-ol)

3D MOL for NP0045804 (Stigmast-7-en-3-ol)

3D SDF for NP0045804 (Stigmast-7-en-3-ol)

3D-SDF for NP0045804 (Stigmast-7-en-3-ol)

PDB for NP0045804 (Stigmast-7-en-3-ol)

3D PDB for NP0045804 (Stigmast-7-en-3-ol)

SMILES for NP0045804 (Stigmast-7-en-3-ol)

INCHI for NP0045804 (Stigmast-7-en-3-ol)

Structure for NP0045804 (Stigmast-7-en-3-ol)

3D Structure for NP0045804 (Stigmast-7-en-3-ol)