NP-MRD: Showing NP-Card for (1s,2r,4r,7r,8ar)-4-hydroxy-1,8a-dimethyl-7-(prop-1-en-2-yl)-2,3,4,6,7,8-hexahydro-1h-naphthalen-2-yl acetate (NP0216288)

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Record Information

Version

2.0

Created at

2022-09-05 16:11:02 UTC

Updated at

2022-09-05 16:11:02 UTC

NP-MRD ID

NP0216288

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,4r,7r,8ar)-4-hydroxy-1,8a-dimethyl-7-(prop-1-en-2-yl)-2,3,4,6,7,8-hexahydro-1h-naphthalen-2-yl acetate

Description

Capsidiol 3-acetate belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5. (1s,2r,4r,7r,8ar)-4-hydroxy-1,8a-dimethyl-7-(prop-1-en-2-yl)-2,3,4,6,7,8-hexahydro-1h-naphthalen-2-yl acetate is found in Nicotiana undulata. (1s,2r,4r,7r,8ar)-4-hydroxy-1,8a-dimethyl-7-(prop-1-en-2-yl)-2,3,4,6,7,8-hexahydro-1h-naphthalen-2-yl acetate was first documented in 1998 (PMID: 17253267). Based on a literature review a small amount of articles have been published on capsidiol 3-acetate (PMID: 31884882) (PMID: 25993114).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 46 47  0  0  0  0  0  0  0  0999 V2000
   -3.8053    1.8788    0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7027    0.9662   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8799    0.7531   -0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732    0.1566   -0.2871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7309   -1.3357   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355   -1.9970   -0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676   -1.4849   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194   -2.1506   -0.4791 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3774   -3.1043    0.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234   -1.2294   -0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2063   -0.0051    0.1020 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2661    0.7314   -0.3788 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4606    0.9917    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5635    1.7968   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458    0.5034    1.3484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8720    0.6685    0.0440 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5177    0.8199   -1.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814   -0.2427    0.6590 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1966   -0.6068    2.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4597    0.5530    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181    2.1223    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7160    2.4415    0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5708    0.3225   -1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4008    1.7054   -1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6019    0.1283   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1522    0.3651   -1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5382   -1.6906   -0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951   -1.5271    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393   -2.9109   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877   -2.7550   -1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701   -2.9111    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0949   -1.7778   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396   -0.9386   -1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4599   -0.3941    1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    2.8136    0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5612    1.4129   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3775    1.9502   -1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7943    1.5979    0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -0.1575   -1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569    1.6646   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712    0.9842   -2.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274    0.0816    2.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967   -1.6500    2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918   -0.5984    2.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9537    0.4136    1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793    1.6442    0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 16 11  1  0
 11 10  1  0
 10  8  1  0
  8  9  1  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  1  0
  4 20  1  0
 20 18  1  0
 18 19  1  1
  4  2  1  0
  2  3  1  0
  2  1  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 18 16  1  0
 18  7  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 16 38  1  1
 11 34  1  1
 10 32  1  0
 10 33  1  0
  8 30  1  6
  9 31  1  0
  6 29  1  0
  5 27  1  0
  5 28  1  0
  4 26  1  6
 20 45  1  0
 20 46  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  1 21  1  0
  1 22  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
M  END


  Mrv1652309052218112D          

 20 21  0  0  1  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   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   -1.2375    0.0000 C   0  0  1  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   -2.4750    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
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
  4 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0216288

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1[C@@H](C[C@@H](O)C2=CC[C@H](C[C@]12C)C(C)=C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H26O3/c1-10(2)13-6-7-14-15(19)8-16(20-12(4)18)11(3)17(14,5)9-13/h7,11,13,15-16,19H,1,6,8-9H2,2-5H3/t11-,13-,15-,16-,17-/m1/s1

> <INCHI_KEY>
SLKXYDPIYYJVRG-MNGYRCLDSA-N

> <FORMULA>
C17H26O3

> <MOLECULAR_WEIGHT>
278.392

> <EXACT_MASS>
278.188194697

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
31.83180026132036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,4R,7R,8aR)-4-hydroxy-1,8a-dimethyl-7-(prop-1-en-2-yl)-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl acetate

> <JCHEM_LOGP>
2.3480649319999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.518690333840794

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0093248479780357

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
79.6683

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4R,7R,8aR)-4-hydroxy-1,8a-dimethyl-7-(prop-1-en-2-yl)-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   20                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   18                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    7   19   20                                             
CONECT   19   18                                                            
CONECT   20   18    4                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

View in JSmol

Synonyms

Value	Source
Capsidiol 3-acetic acid	Generator

Chemical Formula

C₁₇H₂₆O₃

Average Mass

278.3920 Da

Monoisotopic Mass

278.18819 Da

IUPAC Name

(1S,2R,4R,7R,8aR)-4-hydroxy-1,8a-dimethyl-7-(prop-1-en-2-yl)-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl acetate

Traditional Name

(1S,2R,4R,7R,8aR)-4-hydroxy-1,8a-dimethyl-7-(prop-1-en-2-yl)-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H]1[C@@H](C[C@@H](O)C2=CC[C@H](C[C@]12C)C(C)=C)OC(C)=O

InChI Identifier

InChI=1S/C17H26O3/c1-10(2)13-6-7-14-15(19)8-16(20-12(4)18)11(3)17(14,5)9-13/h7,11,13,15-16,19H,1,6,8-9H2,2-5H3/t11-,13-,15-,16-,17-/m1/s1

InChI Key

SLKXYDPIYYJVRG-MNGYRCLDSA-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
Nicotiana undulata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids

Alternative Parents

Substituents

Eremophilane sesquiterpenoid
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	2.35	ChemAxon
pKa (Strongest Acidic)	14.52	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	79.67 m³·mol⁻¹	ChemAxon
Polarizability	31.83 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

CPD-20621

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15601416

PDB ID

Not Available

ChEBI ID

183320

Good Scents ID

Not Available

References

General References

Camagna M, Ojika M, Takemoto D: Detoxification of the solanaceous phytoalexins rishitin, lubimin, oxylubimin and solavetivone via a cytochrome P450 oxygenase. Plant Signal Behav. 2020;15(2):1707348. doi: 10.1080/15592324.2019.1707348. Epub 2019 Dec 28. [PubMed:31884882 ]
Li R, Tee CS, Jiang YL, Jiang XY, Venkatesh PN, Sarojam R, Ye J: A terpenoid phytoalexin plays a role in basal defense of Nicotiana benthamiana against Potato virus X. Sci Rep. 2015 May 20;5:9682. doi: 10.1038/srep09682. [PubMed:25993114 ]
Kwon HC, Zee OP, Lee KR: Two new monogalactosylacylglycerols from Hydrocotyle ramiflora. Planta Med. 1998 Jun;64(5):477-9. doi: 10.1055/s-2006-957491. [PubMed:17253267 ]
LOTUS database [Link]

Showing NP-Card for (1s,2r,4r,7r,8ar)-4-hydroxy-1,8a-dimethyl-7-(prop-1-en-2-yl)-2,3,4,6,7,8-hexahydro-1h-naphthalen-2-yl acetate (NP0216288)

MOL for NP0216288 ((1s,2r,4r,7r,8ar)-4-hydroxy-1,8a-dimethyl-7-(prop-1-en-2-yl)-2,3,4,6,7,8-hexahydro-1h-naphthalen-2-yl acetate)

3D MOL for NP0216288 ((1s,2r,4r,7r,8ar)-4-hydroxy-1,8a-dimethyl-7-(prop-1-en-2-yl)-2,3,4,6,7,8-hexahydro-1h-naphthalen-2-yl acetate)

3D SDF for NP0216288 ((1s,2r,4r,7r,8ar)-4-hydroxy-1,8a-dimethyl-7-(prop-1-en-2-yl)-2,3,4,6,7,8-hexahydro-1h-naphthalen-2-yl acetate)

3D-SDF for NP0216288 ((1s,2r,4r,7r,8ar)-4-hydroxy-1,8a-dimethyl-7-(prop-1-en-2-yl)-2,3,4,6,7,8-hexahydro-1h-naphthalen-2-yl acetate)

PDB for NP0216288 ((1s,2r,4r,7r,8ar)-4-hydroxy-1,8a-dimethyl-7-(prop-1-en-2-yl)-2,3,4,6,7,8-hexahydro-1h-naphthalen-2-yl acetate)

3D PDB for NP0216288 ((1s,2r,4r,7r,8ar)-4-hydroxy-1,8a-dimethyl-7-(prop-1-en-2-yl)-2,3,4,6,7,8-hexahydro-1h-naphthalen-2-yl acetate)

SMILES for NP0216288 ((1s,2r,4r,7r,8ar)-4-hydroxy-1,8a-dimethyl-7-(prop-1-en-2-yl)-2,3,4,6,7,8-hexahydro-1h-naphthalen-2-yl acetate)

INCHI for NP0216288 ((1s,2r,4r,7r,8ar)-4-hydroxy-1,8a-dimethyl-7-(prop-1-en-2-yl)-2,3,4,6,7,8-hexahydro-1h-naphthalen-2-yl acetate)

Structure for NP0216288 ((1s,2r,4r,7r,8ar)-4-hydroxy-1,8a-dimethyl-7-(prop-1-en-2-yl)-2,3,4,6,7,8-hexahydro-1h-naphthalen-2-yl acetate)

3D Structure for NP0216288 ((1s,2r,4r,7r,8ar)-4-hydroxy-1,8a-dimethyl-7-(prop-1-en-2-yl)-2,3,4,6,7,8-hexahydro-1h-naphthalen-2-yl acetate)