NP-MRD: Showing NP-Card for 5-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-en-1-yl)-hexahydro-2h-naphthalen-2-yl 2-hydroxy-3-methylpentanoate (NP0314036)

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Record Information

Version

2.0

Created at

2022-09-11 11:55:52 UTC

Updated at

2022-09-11 11:55:52 UTC

NP-MRD ID

NP0314036

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-en-1-yl)-hexahydro-2h-naphthalen-2-yl 2-hydroxy-3-methylpentanoate

Description

5-[(4-Hydroxy-5,6-dimethyl-2-oxo-2H-pyran-3-yl)methyl]-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-en-1-yl)-decahydronaphthalen-2-yl 2-hydroxy-3-methylpentanoate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. 5-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-en-1-yl)-hexahydro-2h-naphthalen-2-yl 2-hydroxy-3-methylpentanoate is found in Metarhizium flavoviride. 5-[(4-Hydroxy-5,6-dimethyl-2-oxo-2H-pyran-3-yl)methyl]-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-en-1-yl)-decahydronaphthalen-2-yl 2-hydroxy-3-methylpentanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251507112D          

 39 41  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
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  7  8  2  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004251507112D          

 39 41  0  0  0  0            999 V2000
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    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862    0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4385   -3.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8258   -2.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -3.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0376   -3.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4249   -4.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9877   -5.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2494   -4.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 26  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 13 31  1  0  0  0  0
 31 32  1  0  0  0  0
 10 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0314036

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(O)C(=O)OC1CCC2(C)C(CC3=C(O)C(C)=C(C)OC3=O)C(=C)CCC2C1(C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H50O6/c1-10-20(4)28(34)31(37)39-27-15-17-32(8)25(18-24-29(35)22(6)23(7)38-30(24)36)21(5)13-14-26(32)33(27,9)16-11-12-19(2)3/h12,20,25-28,34-35H,5,10-11,13-18H2,1-4,6-9H3

> <INCHI_KEY>
QIHPCGZZMBZAPA-UHFFFAOYSA-N

> <FORMULA>
C33H50O6

> <MOLECULAR_WEIGHT>
542.757

> <EXACT_MASS>
542.36073933

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
63.366264803789605

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(4-hydroxy-5,6-dimethyl-2-oxo-2H-pyran-3-yl)methyl]-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-en-1-yl)-decahydronaphthalen-2-yl 2-hydroxy-3-methylpentanoate

> <ALOGPS_LOGP>
6.30

> <JCHEM_LOGP>
7.013674872000001

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.4810573441838

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.672966753535285

> <JCHEM_PKA_STRONGEST_BASIC>
-3.900588472826656

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
156.7816

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-en-1-yl)-hexahydro-2H-naphthalen-2-yl 2-hydroxy-3-methylpentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.336   0.770   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.241   0.476   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.152  -6.696   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.875  -5.444   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.598  -6.803   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.137  -6.857   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.860  -8.217   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.044  -9.523   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.399  -8.271   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   32                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   31                                             
CONECT   14   13                                                            
CONECT   15   13   16   27                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   26                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   17   25                                                  
CONECT   25   24                                                            
CONECT   26   20                                                            
CONECT   27   15   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   13   32                                                  
CONECT   32   31   10   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

View in JSmol

Synonyms

Value	Source
5-[(4-Hydroxy-5,6-dimethyl-2-oxo-2H-pyran-3-yl)methyl]-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-en-1-yl)-decahydronaphthalen-2-yl 2-hydroxy-3-methylpentanoic acid	Generator

Chemical Formula

C₃₃H₅₀O₆

Average Mass

542.7570 Da

Monoisotopic Mass

542.36074 Da

IUPAC Name

5-[(4-hydroxy-5,6-dimethyl-2-oxo-2H-pyran-3-yl)methyl]-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-en-1-yl)-decahydronaphthalen-2-yl 2-hydroxy-3-methylpentanoate

Traditional Name

5-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-en-1-yl)-hexahydro-2H-naphthalen-2-yl 2-hydroxy-3-methylpentanoate

CAS Registry Number

Not Available

SMILES

CCC(C)C(O)C(=O)OC1CCC2(C)C(CC3=C(O)C(C)=C(C)OC3=O)C(=C)CCC2C1(C)CCC=C(C)C

InChI Identifier

InChI=1S/C33H50O6/c1-10-20(4)28(34)31(37)39-27-15-17-32(8)25(18-24-29(35)22(6)23(7)38-30(24)36)21(5)13-14-26(32)33(27,9)16-11-12-19(2)3/h12,20,25-28,34-35H,5,10-11,13-18H2,1-4,6-9H3

InChI Key

QIHPCGZZMBZAPA-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
Metarhizium flavoviride	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Fatty acid ester
Pyranone
Fatty acyl
Pyran
Monosaccharide
Heteroaromatic compound
Vinylogous acid
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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
logP	6.3	ALOGPS
logP	7.01	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	7.67	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	156.78 m³·mol⁻¹	ChemAxon
Polarizability	63.37 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	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

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

76214994

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-en-1-yl)-hexahydro-2h-naphthalen-2-yl 2-hydroxy-3-methylpentanoate (NP0314036)

MOL for NP0314036 (5-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-en-1-yl)-hexahydro-2h-naphthalen-2-yl 2-hydroxy-3-methylpentanoate)

3D MOL for NP0314036 (5-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-en-1-yl)-hexahydro-2h-naphthalen-2-yl 2-hydroxy-3-methylpentanoate)

3D SDF for NP0314036 (5-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-en-1-yl)-hexahydro-2h-naphthalen-2-yl 2-hydroxy-3-methylpentanoate)

3D-SDF for NP0314036 (5-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-en-1-yl)-hexahydro-2h-naphthalen-2-yl 2-hydroxy-3-methylpentanoate)

PDB for NP0314036 (5-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-en-1-yl)-hexahydro-2h-naphthalen-2-yl 2-hydroxy-3-methylpentanoate)

3D PDB for NP0314036 (5-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-en-1-yl)-hexahydro-2h-naphthalen-2-yl 2-hydroxy-3-methylpentanoate)

SMILES for NP0314036 (5-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-en-1-yl)-hexahydro-2h-naphthalen-2-yl 2-hydroxy-3-methylpentanoate)

INCHI for NP0314036 (5-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-en-1-yl)-hexahydro-2h-naphthalen-2-yl 2-hydroxy-3-methylpentanoate)

Structure for NP0314036 (5-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-en-1-yl)-hexahydro-2h-naphthalen-2-yl 2-hydroxy-3-methylpentanoate)

3D Structure for NP0314036 (5-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-en-1-yl)-hexahydro-2h-naphthalen-2-yl 2-hydroxy-3-methylpentanoate)