NP-MRD: Showing NP-Card for Stigmast-7-enyl acetate (NP0078186)

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Record Information

Version

2.0

Created at

2022-04-28 23:18:29 UTC

Updated at

2022-04-28 23:18:29 UTC

NP-MRD ID

NP0078186

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Stigmast-7-enyl acetate

Description

5Alpha-Stigmast-7-en-3beta-ol 3-acetate, also known as 5α-stigmast-7-en-3β-ol 3-acetic acid, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Stigmast-7-enyl acetate is found in Baccharoides anthelmintica, Cajanus cajan, Hordeum vulgare L.cv Mammut , Trichosanthes cucumeroides and Zea mays. Based on a literature review very few articles have been published on 5alpha-Stigmast-7-en-3beta-ol 3-acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292201182D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304292201182D          

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  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  6  0  0  0
 15 18  1  6  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 28  1  6  0  0  0
  5 29  1  6  0  0  0
  2 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0078186

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h12,20-21,23-25,27-29H,8-11,13-19H2,1-7H3/t21-,23-,24+,25+,27-,28+,29+,30+,31-/m1/s1

> <INCHI_KEY>
MAIIZFGSYSUIIV-BARFHZGGSA-N

> <FORMULA>
C31H52O2

> <MOLECULAR_WEIGHT>
456.755

> <EXACT_MASS>
456.396730914

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
58.772042870108955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S,7S,11R,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl acetate

> <ALOGPS_LOGP>
8.34

> <JCHEM_LOGP>
8.285602202333337

> <ALOGPS_LOGS>
-7.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.00259449911699

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
138.91759999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,7S,11R,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      -7.261   7.329   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.581   8.835   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.436   9.865   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.972   9.389   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.651   7.883   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.796   6.853   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.187   7.407   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.042   8.438   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.363   9.944   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.827  10.420   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.578   7.962   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.258   6.455   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.402   5.425   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.867   5.901   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.274   6.294   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.900   7.701   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.756   8.732   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.044   4.961   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.274   3.627   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.584   4.961   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.354   3.627   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.894   3.627   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.664   2.293   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.204   2.293   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.894   0.960   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.664   4.961   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.204   4.961   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.218   4.991   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.331   6.377   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -9.045   9.311   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -9.366  10.817   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -10.830  11.293   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -8.221  11.848   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   30                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   29                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   17                                                  
CONECT   12   11   13   15   28                                             
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   12   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   11                                                       
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   22   27                                                       
CONECT   27   26                                                            
CONECT   28   12                                                            
CONECT   29    5                                                            
CONECT   30    2   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

View in JSmol

Synonyms

Value	Source
5a-Stigmast-7-en-3b-ol 3-acetate	Generator
5a-Stigmast-7-en-3b-ol 3-acetic acid	Generator
5alpha-Stigmast-7-en-3beta-ol 3-acetic acid	Generator
5Α-stigmast-7-en-3β-ol 3-acetate	Generator
5Α-stigmast-7-en-3β-ol 3-acetic acid	Generator

Chemical Formula

C₃₁H₅₂O₂

Average Mass

456.7550 Da

Monoisotopic Mass

456.39673 Da

IUPAC Name

(1R,2S,5S,7S,11R,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl acetate

Traditional Name

(1R,2S,5S,7S,11R,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl acetate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C31H52O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h12,20-21,23-25,27-29H,8-11,13-19H2,1-7H3/t21-,23-,24+,25+,27-,28+,29+,30+,31-/m1/s1

InChI Key

MAIIZFGSYSUIIV-BARFHZGGSA-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
Baccharoides anthelmintica	LOTUS Database	35616633
Cajanus cajan	LOTUS Database	35616633
Hordeum vulgare L.cv Mammut	Plant	KNApSAcK
Trichosanthes cucumeroides	LOTUS Database	35616633
Zea mays	LOTUS Database	35616633

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
Steroid ester
Steroid
Delta-7-steroid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	8.34	ALOGPS
logP	8.29	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	138.92 m³·mol⁻¹	ChemAxon
Polarizability	58.77 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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

20056665

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22296968

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Stigmast-7-enyl acetate (NP0078186)

MOL for NP0078186 (Stigmast-7-enyl acetate)

3D MOL for NP0078186 (Stigmast-7-enyl acetate)

3D SDF for NP0078186 (Stigmast-7-enyl acetate)

3D-SDF for NP0078186 (Stigmast-7-enyl acetate)

PDB for NP0078186 (Stigmast-7-enyl acetate)

3D PDB for NP0078186 (Stigmast-7-enyl acetate)

SMILES for NP0078186 (Stigmast-7-enyl acetate)

INCHI for NP0078186 (Stigmast-7-enyl acetate)

Structure for NP0078186 (Stigmast-7-enyl acetate)

3D Structure for NP0078186 (Stigmast-7-enyl acetate)