NP-MRD: Showing NP-Card for γ-ergostenol acetate (NP0307182)

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Record Information

Version

2.0

Created at

2022-09-11 00:08:11 UTC

Updated at

2022-09-11 00:08:11 UTC

NP-MRD ID

NP0307182

Secondary Accession Numbers

None

Natural Product Identification

Common Name

γ-ergostenol acetate

Description

Gamma-Ergostenol acetate, also known as g-ergostenol acetic acid, belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. γ-ergostenol acetate is found in Chlorella vulgaris. Based on a literature review very few articles have been published on gamma-Ergostenol acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112202082D          

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 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 10 32  1  0  0  0  0
  5 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0307182

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H](C)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

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h11,19-21,23-24,26-28H,8-10,12-18H2,1-7H3/t20-,21+,23-,24-,26+,27-,28-,29-,30+/m0/s1

> <INCHI_KEY>
PDHBBLKLYCTOIR-WZMOOAEOSA-N

> <FORMULA>
C30H50O2

> <MOLECULAR_WEIGHT>
442.728

> <EXACT_MASS>
442.38108085

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
56.47397488682396

> <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,5S)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl acetate

> <JCHEM_LOGP>
7.8410335373333355

> <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>
134.31659999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,7S,11R,14R,15R)-14-[(2R,5S)-5,6-dimethylheptan-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                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.724  16.355   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.248  14.890   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.279  13.746   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.258  14.570   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.734  13.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.240  12.785   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.716  11.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.686  10.176   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.192   9.856   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.179  10.496   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.851   9.352   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.375   7.887   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.131   7.567   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.161   8.711   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.668   8.391   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.144   6.927   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.113   5.782   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.578   5.306   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.607   6.102   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.837   4.769   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.867   3.624   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.274   4.251   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.608   3.481   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.608   1.941   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.942   4.251   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.275   3.481   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.609   4.251   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.609   5.791   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.943   3.481   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.276   4.251   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.943   1.941   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.297  11.961   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   32                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   14                                             
CONECT    9    8                                                            
CONECT   10    8   11   32                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13    8   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   22                                             
CONECT   18   17                                                            
CONECT   19   17   13   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   10    5                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

View in JSmol

Synonyms

Value	Source
g-Ergostenol acetate	Generator
g-Ergostenol acetic acid	Generator
gamma-Ergostenol acetic acid	Generator
Γ-ergostenol acetate	Generator
Γ-ergostenol acetic acid	Generator

Chemical Formula

C₃₀H₅₀O₂

Average Mass

442.7280 Da

Monoisotopic Mass

442.38108 Da

IUPAC Name

(1R,2S,5S,7S,11R,14R,15R)-14-[(2R,5S)-5,6-dimethylheptan-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,5S)-5,6-dimethylheptan-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)[C@@H](C)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

InChI Identifier

InChI=1S/C30H50O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h11,19-21,23-24,26-28H,8-10,12-18H2,1-7H3/t20-,21+,23-,24-,26+,27-,28-,29-,30+/m0/s1

InChI Key

PDHBBLKLYCTOIR-WZMOOAEOSA-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
Chlorella vulgaris	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
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	7.84	ChemAxon
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	7	ChemAxon
Refractivity	134.32 m³·mol⁻¹	ChemAxon
Polarizability	56.47 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

20038308

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14167277

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for γ-ergostenol acetate (NP0307182)

MOL for NP0307182 (γ-ergostenol acetate)

3D MOL for NP0307182 (γ-ergostenol acetate)

3D SDF for NP0307182 (γ-ergostenol acetate)

3D-SDF for NP0307182 (γ-ergostenol acetate)

PDB for NP0307182 (γ-ergostenol acetate)

3D PDB for NP0307182 (γ-ergostenol acetate)

SMILES for NP0307182 (γ-ergostenol acetate)

INCHI for NP0307182 (γ-ergostenol acetate)

Structure for NP0307182 (γ-ergostenol acetate)

3D Structure for NP0307182 (γ-ergostenol acetate)