NP-MRD: Showing NP-Card for (2e,4r)-5-[(1s,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-ene-1,4-diol (NP0164845)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 23:48:23 UTC

Updated at

2022-09-02 23:48:23 UTC

NP-MRD ID

NP0164845

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e,4r)-5-[(1s,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-ene-1,4-diol

Description

PHYSACOZTOMATIN belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (2e,4r)-5-[(1s,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-ene-1,4-diol is found in Physalis coztomatl and Physalis sordida. (2e,4r)-5-[(1s,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-ene-1,4-diol was first documented in 2006 (PMID: 16872139). Based on a literature review very few articles have been published on PHYSACOZTOMATIN (PMID: 26513276).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 56 57  0  0  0  0  0  0  0  0999 V2000
    1.6659   -0.9345   -1.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6230   -0.6921   -0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0531   -1.7493   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1751   -1.4762    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268   -0.3692   -0.1533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3876   -0.2708    0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7367   -0.1999    1.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9642   -1.6202   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0127    0.7708   -0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2177    1.9510   -1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7306    1.7283   -1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1813    0.8938   -0.1225 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4037    1.7589    1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017    0.6481   -0.3809 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1065    1.0268    0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618    1.1036    0.7920 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0646    1.6100    2.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -0.0911    0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024   -1.3669    1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640   -0.0969   -0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2645   -1.2189   -0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6147   -0.8686   -0.4149 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894   -1.3136   -2.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986   -1.7591   -1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1844   -0.0202   -2.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531   -2.7277   -0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692   -1.2981    1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146   -2.3976    0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351   -0.6734   -1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8010   -0.2277    2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2988   -1.1084    1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4111    0.6389    1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3953   -1.9897   -1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0421   -1.4230   -0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9646   -2.3622    0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3662    0.2850   -1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9567    1.1291   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5971    2.3387   -2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925    2.8294   -0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533    2.7192   -1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    1.1258   -2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157    1.8904    1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659    2.7978    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189    1.3847    2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    1.3531   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7308    2.0360    1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412    0.3603    1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971    1.8719    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0318    1.7942    1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1492   -2.2002    0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0773   -1.5583    1.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3210   -1.3221    1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5065    0.8258   -0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2280   -1.3920   -1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0126   -2.1757   -0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6919    0.0322   -0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 18 16  1  0
 16 17  1  0
 16 15  1  0
 15 14  1  0
 14  2  1  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 12  5  1  0
 19 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 16 48  1  6
 17 49  1  0
 15 46  1  0
 15 47  1  0
 14 45  1  6
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  6
  7 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
M  END


  Mrv1652309032201482D          

 22 23  0  0  1  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  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  1  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    0.6320    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   -1.2375    0.0000 C   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
    2.1434   -1.2375    0.0000 C   0  0  1  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  1  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  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
  5 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0164845

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(=C/CO)[C@H](O)C[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O2/c1-14-7-8-18-19(3,4)10-6-11-20(18,5)16(14)13-17(22)15(2)9-12-21/h7,9,16-18,21-22H,6,8,10-13H2,1-5H3/b15-9+/t16-,17+,18-,20+/m0/s1

> <INCHI_KEY>
LHUGFIFIFQNHDA-BVTYEUJZSA-N

> <FORMULA>
C20H34O2

> <MOLECULAR_WEIGHT>
306.49

> <EXACT_MASS>
306.255880335

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
37.73909596536119

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-ene-1,4-diol

> <ALOGPS_LOGP>
5.03

> <JCHEM_LOGP>
3.8705657089999983

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.674923874567828

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.556302150220258

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5275354902829497

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
94.64179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-ene-1,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.345   1.180   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.325   1.180   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    5   13   14                                             
CONECT   13   12                                                            
CONECT   14   12    2   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₄O₂

Average Mass

306.4900 Da

Monoisotopic Mass

306.25588 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C\C(=C/CO)[C@H](O)C[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C

InChI Identifier

InChI=1S/C20H34O2/c1-14-7-8-18-19(3,4)10-6-11-20(18,5)16(14)13-17(22)15(2)9-12-21/h7,9,16-18,21-22H,6,8,10-13H2,1-5H3/b15-9+/t16-,17+,18-,20+/m0/s1

InChI Key

LHUGFIFIFQNHDA-BVTYEUJZSA-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
Physalis coztomatl	LOTUS Database	35616633
Physalis sordida	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

Diterpenoid
Labdane diterpenoid
Fatty alcohol
Fatty acyl
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00041765

Chemspider ID

25045905

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49799161

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang Y, Luo SH, Hua J, Liu Y, Jing SX, Li XN, Li SH: Capitate glandular trichomes of Paragutzlaffia henryi harbor new phytotoxic labdane diterpenoids. J Agric Food Chem. 2015 Nov 18;63(45):10004-12. doi: 10.1021/acs.jafc.5b04113. Epub 2015 Nov 10. [PubMed:26513276 ]
Perez-Castorena AL, Oropeza RF, Vazquez AR, Martinez M, Maldonado E: Labdanes and withanolides from Physalis coztomatl. J Nat Prod. 2006 Jul;69(7):1029-33. doi: 10.1021/np0601354. [PubMed:16872139 ]
LOTUS database [Link]

Showing NP-Card for (2e,4r)-5-[(1s,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-ene-1,4-diol (NP0164845)

MOL for NP0164845 ((2e,4r)-5-[(1s,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-ene-1,4-diol)

3D MOL for NP0164845 ((2e,4r)-5-[(1s,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-ene-1,4-diol)

3D SDF for NP0164845 ((2e,4r)-5-[(1s,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-ene-1,4-diol)

3D-SDF for NP0164845 ((2e,4r)-5-[(1s,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-ene-1,4-diol)

PDB for NP0164845 ((2e,4r)-5-[(1s,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-ene-1,4-diol)

3D PDB for NP0164845 ((2e,4r)-5-[(1s,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-ene-1,4-diol)

SMILES for NP0164845 ((2e,4r)-5-[(1s,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-ene-1,4-diol)

INCHI for NP0164845 ((2e,4r)-5-[(1s,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-ene-1,4-diol)

Structure for NP0164845 ((2e,4r)-5-[(1s,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-ene-1,4-diol)

3D Structure for NP0164845 ((2e,4r)-5-[(1s,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-ene-1,4-diol)