NP-MRD: Showing NP-Card for 3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-octahydronaphtho[2,1-b]pyran-8-yl 2-methylbut-2-enoate (NP0328846)

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Record Information

Version

2.0

Created at

2022-09-12 12:40:51 UTC

Updated at

2022-09-12 12:40:51 UTC

NP-MRD ID

NP0328846

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-octahydronaphtho[2,1-b]pyran-8-yl 2-methylbut-2-enoate

Description

3-Ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-dodecahydro-1H-naphtho[2,1-b]pyran-8-yl 2-methylbut-2-enoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on 3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-dodecahydro-1H-naphtho[2,1-b]pyran-8-yl 2-methylbut-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122214402D          

 30 32  0  0  0  0            999 V2000
    5.4217    0.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  3 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  4  0  0  0
 18 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
  7 29  1  0  0  0  0
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 29 30  1  0  0  0  0
M  END

     RDKit          3D

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    1.9980   -1.6243   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309122214402D          

 30 32  0  0  0  0            999 V2000
    5.4217    0.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0328846

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=C(C)C(=O)OC1CC(O)C2(C)C3CCC(C)(OC3(C)C(=O)CC2C1(C)C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C25H38O5/c1-9-15(3)21(28)29-20-14-18(26)24(7)16-11-12-23(6,10-2)30-25(16,8)19(27)13-17(24)22(20,4)5/h9-10,16-18,20,26H,2,11-14H2,1,3-8H3

> <INCHI_KEY>
ZZEBQVDEECYCPL-UHFFFAOYSA-N

> <FORMULA>
C25H38O5

> <MOLECULAR_WEIGHT>
418.574

> <EXACT_MASS>
418.271924324

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
47.605260511339225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-dodecahydro-1H-naphtho[2,1-b]pyran-8-yl 2-methylbut-2-enoate

> <JCHEM_LOGP>
4.665706954666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.66112404476816

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.600254002205492

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9732611727368017

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
116.82919999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-octahydronaphtho[2,1-b]pyran-8-yl 2-methylbut-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      10.121   1.233   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.673   1.760   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.673  -0.220   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.954  -1.897   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.724  -0.564   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.184  -3.231   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.831  -2.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.883  -1.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.516   2.104   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.746   3.437   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.056   2.104   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.826   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.826   3.437   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.366   3.437   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.874   3.437   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   10                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   29                                                  
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8    3                                                       
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   29                                                  
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26   18   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27    7   14   30                                             
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

View in JSmol

Synonyms

Value	Source
3-Ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-dodecahydro-1H-naphtho[2,1-b]pyran-8-yl 2-methylbut-2-enoic acid	Generator

Chemical Formula

C₂₅H₃₈O₅

Average Mass

418.5740 Da

Monoisotopic Mass

418.27192 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC=C(C)C(=O)OC1CC(O)C2(C)C3CCC(C)(OC3(C)C(=O)CC2C1(C)C)C=C

InChI Identifier

InChI=1S/C25H38O5/c1-9-15(3)21(28)29-20-14-18(26)24(7)16-11-12-23(6,10-2)30-25(16,8)19(27)13-17(24)22(20,4)5/h9-10,16-18,20,26H,2,11-14H2,1,3-8H3

InChI Key

ZZEBQVDEECYCPL-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

Not Available

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

Polycyclic triterpenoid
Triterpenoid
Naphthopyran
Naphthalene
Fatty acid ester
Fatty acyl
Pyran
Oxane
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Ketone
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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

163020093

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-octahydronaphtho[2,1-b]pyran-8-yl 2-methylbut-2-enoate (NP0328846)

MOL for NP0328846 (3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-octahydronaphtho[2,1-b]pyran-8-yl 2-methylbut-2-enoate)

3D MOL for NP0328846 (3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-octahydronaphtho[2,1-b]pyran-8-yl 2-methylbut-2-enoate)

3D SDF for NP0328846 (3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-octahydronaphtho[2,1-b]pyran-8-yl 2-methylbut-2-enoate)

3D-SDF for NP0328846 (3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-octahydronaphtho[2,1-b]pyran-8-yl 2-methylbut-2-enoate)

PDB for NP0328846 (3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-octahydronaphtho[2,1-b]pyran-8-yl 2-methylbut-2-enoate)

3D PDB for NP0328846 (3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-octahydronaphtho[2,1-b]pyran-8-yl 2-methylbut-2-enoate)

SMILES for NP0328846 (3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-octahydronaphtho[2,1-b]pyran-8-yl 2-methylbut-2-enoate)

INCHI for NP0328846 (3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-octahydronaphtho[2,1-b]pyran-8-yl 2-methylbut-2-enoate)

Structure for NP0328846 (3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-octahydronaphtho[2,1-b]pyran-8-yl 2-methylbut-2-enoate)

3D Structure for NP0328846 (3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-octahydronaphtho[2,1-b]pyran-8-yl 2-methylbut-2-enoate)