NP-MRD: Showing NP-Card for 8-(3-hydroxy-5-oxohex-3-en-1-yl)-1,1,4a,8a-tetramethyl-7-methylidene-decahydrophenanthren-2-yl acetate (NP0241129)

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Record Information

Version

2.0

Created at

2022-09-07 01:07:14 UTC

Updated at

2022-09-07 01:07:15 UTC

NP-MRD ID

NP0241129

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-(3-hydroxy-5-oxohex-3-en-1-yl)-1,1,4a,8a-tetramethyl-7-methylidene-decahydrophenanthren-2-yl acetate

Description

8-(3-Hydroxy-5-oxohex-3-en-1-yl)-1,1,4a,8a-tetramethyl-7-methylidene-tetradecahydrophenanthren-2-yl acetate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 8-(3-hydroxy-5-oxohex-3-en-1-yl)-1,1,4a,8a-tetramethyl-7-methylidene-decahydrophenanthren-2-yl acetate is found in Aspergillus takakii. Based on a literature review very few articles have been published on 8-(3-hydroxy-5-oxohex-3-en-1-yl)-1,1,4a,8a-tetramethyl-7-methylidene-tetradecahydrophenanthren-2-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072203072D          

 31 33  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309072203072D          

 31 33  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0241129

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1CCC2(C)C(CCC3(C)C(CCC(O)=CC(C)=O)C(=C)CCC23)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O4/c1-17-8-11-23-26(6,21(17)10-9-20(30)16-18(2)28)14-12-22-25(4,5)24(31-19(3)29)13-15-27(22,23)7/h16,21-24,30H,1,8-15H2,2-7H3

> <INCHI_KEY>
LAWKPPMBEOJCIZ-UHFFFAOYSA-N

> <FORMULA>
C27H42O4

> <MOLECULAR_WEIGHT>
430.629

> <EXACT_MASS>
430.308309832

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
50.53710836421368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-(3-hydroxy-5-oxohex-3-en-1-yl)-1,1,4a,8a-tetramethyl-7-methylidene-tetradecahydrophenanthren-2-yl acetate

> <JCHEM_LOGP>
5.248905959666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.69640253913812

> <JCHEM_PKA_STRONGEST_BASIC>
-5.118593529204069

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
124.87569999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
8-(3-hydroxy-5-oxohex-3-en-1-yl)-1,1,4a,8a-tetramethyl-7-methylidene-decahydrophenanthren-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.954  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.831  -2.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.883  -1.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.516   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.056   2.104   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.746   3.437   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.724  -3.231   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.494  -4.565   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.034  -4.565   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.724  -5.898   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.494  -7.232   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.034  -7.232   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.724  -8.566   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7    8   23                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   21                                                  
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   10    5   22                                             
CONECT   22   21                                                            
CONECT   23    6    2   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

View in JSmol

Synonyms

Value	Source
8-(3-Hydroxy-5-oxohex-3-en-1-yl)-1,1,4a,8a-tetramethyl-7-methylidene-tetradecahydrophenanthren-2-yl acetic acid	Generator

Chemical Formula

C₂₇H₄₂O₄

Average Mass

430.6290 Da

Monoisotopic Mass

430.30831 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CCC2(C)C(CCC3(C)C(CCC(O)=CC(C)=O)C(=C)CCC23)C1(C)C

InChI Identifier

InChI=1S/C27H42O4/c1-17-8-11-23-26(6,21(17)10-9-20(30)16-18(2)28)14-12-22-25(4,5)24(31-19(3)29)13-15-27(22,23)7/h16,21-24,30H,1,8-15H2,2-7H3

InChI Key

LAWKPPMBEOJCIZ-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

Species Name	Source	Reference
Aspergillus takakii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Cleistanthane diterpenoid
Diterpenoid
Steroid
Phenanthrene
Hydrophenanthrene
Vinylogous acid
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Enol
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

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

162816681

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8-(3-hydroxy-5-oxohex-3-en-1-yl)-1,1,4a,8a-tetramethyl-7-methylidene-decahydrophenanthren-2-yl acetate (NP0241129)

MOL for NP0241129 (8-(3-hydroxy-5-oxohex-3-en-1-yl)-1,1,4a,8a-tetramethyl-7-methylidene-decahydrophenanthren-2-yl acetate)

3D MOL for NP0241129 (8-(3-hydroxy-5-oxohex-3-en-1-yl)-1,1,4a,8a-tetramethyl-7-methylidene-decahydrophenanthren-2-yl acetate)

3D SDF for NP0241129 (8-(3-hydroxy-5-oxohex-3-en-1-yl)-1,1,4a,8a-tetramethyl-7-methylidene-decahydrophenanthren-2-yl acetate)

3D-SDF for NP0241129 (8-(3-hydroxy-5-oxohex-3-en-1-yl)-1,1,4a,8a-tetramethyl-7-methylidene-decahydrophenanthren-2-yl acetate)

PDB for NP0241129 (8-(3-hydroxy-5-oxohex-3-en-1-yl)-1,1,4a,8a-tetramethyl-7-methylidene-decahydrophenanthren-2-yl acetate)

3D PDB for NP0241129 (8-(3-hydroxy-5-oxohex-3-en-1-yl)-1,1,4a,8a-tetramethyl-7-methylidene-decahydrophenanthren-2-yl acetate)

SMILES for NP0241129 (8-(3-hydroxy-5-oxohex-3-en-1-yl)-1,1,4a,8a-tetramethyl-7-methylidene-decahydrophenanthren-2-yl acetate)

INCHI for NP0241129 (8-(3-hydroxy-5-oxohex-3-en-1-yl)-1,1,4a,8a-tetramethyl-7-methylidene-decahydrophenanthren-2-yl acetate)

Structure for NP0241129 (8-(3-hydroxy-5-oxohex-3-en-1-yl)-1,1,4a,8a-tetramethyl-7-methylidene-decahydrophenanthren-2-yl acetate)

3D Structure for NP0241129 (8-(3-hydroxy-5-oxohex-3-en-1-yl)-1,1,4a,8a-tetramethyl-7-methylidene-decahydrophenanthren-2-yl acetate)