NP-MRD: Showing NP-Card for (3s,4as,10as)-7-isopropyl-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-3,6-diol (NP0297271)

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Record Information

Version

2.0

Created at

2022-09-10 07:26:34 UTC

Updated at

2022-09-10 07:26:34 UTC

NP-MRD ID

NP0297271

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,4as,10as)-7-isopropyl-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-3,6-diol

Description

Salviol belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (3s,4as,10as)-7-isopropyl-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-3,6-diol is found in Salvia texana and Salvia tomentosa. (3s,4as,10as)-7-isopropyl-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-3,6-diol was first documented in 2008 (PMID: 19160784). Based on a literature review a small amount of articles have been published on salviol (PMID: 35819986) (PMID: 28821847) (PMID: 28063268).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
    5.4928   -0.2600   -0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587    0.7590    0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2217    1.3574    1.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153    0.3115    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539    0.6402   -0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126    0.3708   -0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4647   -0.2413    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403   -0.5733    1.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6201   -0.2960    1.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3796   -0.6795    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787   -0.6061    0.3062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9622   -1.7152   -0.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460   -1.2674    1.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9176   -1.7907    1.0428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4940   -2.6626    1.9243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7571   -0.5620    0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2094    0.4947   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9529    0.4800   -1.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7226    1.8197    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254    0.5884   -0.1477 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2778    0.8792   -1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1799    0.8512   -1.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807   -1.2324   -0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001   -0.1097   -1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4676   -0.4326    0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6422    1.6385   -0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7173    2.3588    1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1137    0.7752    1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4935    1.6069    2.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123    1.1177   -1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8490   -1.0494    2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605   -0.6249    2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7682   -1.6329   -1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -1.6407   -1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8983   -2.6792   -0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7184   -0.5344    2.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8794   -2.1112    1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8402   -2.2904    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158   -3.6124    1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7734   -0.8412    0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691   -0.1661    1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0424    0.4289   -1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7452    1.4384   -1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7076   -0.3398   -2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4014    2.6765   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3501    1.8416    1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8379    1.7368    0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3777    1.4604    0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627    1.9169   -1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8233    0.2228   -2.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161    0.2633   -2.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5615    1.9162   -2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  7 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
  9  4  1  0
 20 11  1  0
 22  6  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  8 31  1  0
 10 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  6
 15 39  1  0
 16 40  1  0
 16 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  1
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
M  END


  Mrv1652309102209262D          

 22 24  0  0  1  0            999 V2000
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    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
    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
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    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  1  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   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
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    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
  2  4  1  0  0  0  0
  4  5  2  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  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
  6 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0297271

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1=CC2=C(C=C1O)[C@@]1(C)C[C@@H](O)CC(C)(C)[C@@H]1CC2

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O2/c1-12(2)15-8-13-6-7-18-19(3,4)10-14(21)11-20(18,5)16(13)9-17(15)22/h8-9,12,14,18,21-22H,6-7,10-11H2,1-5H3/t14-,18-,20+/m0/s1

> <INCHI_KEY>
PRYXPGFZVGZNBL-ADLFWFRXSA-N

> <FORMULA>
C20H30O2

> <MOLECULAR_WEIGHT>
302.458

> <EXACT_MASS>
302.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
36.61122276151099

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4aS,10aS)-1,1,4a-trimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-3,6-diol

> <JCHEM_LOGP>
4.866788280333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.214842163368658

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.79883402662223

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7048364888534744

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
91.3772

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4aS,10aS)-7-isopropyl-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-3,6-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.494   0.770   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       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.494  -1.897   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.883   2.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.831   3.620   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   3.437   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   22                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9                                                            
CONECT   11    7   12   13   20                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   11   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21    6                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

View in JSmol

Synonyms

Value	Source
(+)-Salviol	ChEBI
(2alpha)-Abieta-8,11,13-triene-2,12-diol	ChEBI
6alpha-Hydroxyferruginol	ChEBI
(2a)-Abieta-8,11,13-triene-2,12-diol	Generator
(2Α)-abieta-8,11,13-triene-2,12-diol	Generator
6a-Hydroxyferruginol	Generator
6Α-hydroxyferruginol	Generator

Chemical Formula

C₂₀H₃₀O₂

Average Mass

302.4580 Da

Monoisotopic Mass

302.22458 Da

IUPAC Name

(3S,4aS,10aS)-1,1,4a-trimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-3,6-diol

Traditional Name

(3S,4aS,10aS)-7-isopropyl-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-3,6-diol

CAS Registry Number

Not Available

SMILES

CC(C)C1=CC2=C(C=C1O)[C@@]1(C)C[C@@H](O)CC(C)(C)[C@@H]1CC2

InChI Identifier

InChI=1S/C20H30O2/c1-12(2)15-8-13-6-7-18-19(3,4)10-14(21)11-20(18,5)16(13)9-17(15)22/h8-9,12,14,18,21-22H,6-7,10-11H2,1-5H3/t14-,18-,20+/m0/s1

InChI Key

PRYXPGFZVGZNBL-ADLFWFRXSA-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
Salvia texana	LOTUS Database	35616633
Salvia tomentosa	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
Abietane diterpenoid
Phenanthrene
Hydrophenanthrene
Tetralin
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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	4.87	ChemAxon
pKa (Strongest Acidic)	10.8	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	91.38 m³·mol⁻¹	ChemAxon
Polarizability	36.61 Å³	ChemAxon
Number of Rings	3	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

64808249

KEGG Compound ID

Not Available

BioCyc ID

CPD-20242

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13966146

PDB ID

Not Available

ChEBI ID

138944

Good Scents ID

Not Available

References

General References

Cavalcanti ABS, Maia MDS, Figueiredo PTR, Menezes RPB, Monteiro AFM, Meireles RAR, Rodrigues GCS, Rodrigues de Almeida Silva AR, Lins JDS, Cordeiro LV, Junior VSR, Castelo Branco APOT, Agra MF, Sessions ZL, Muratov EN, Scotti L, Silva MSD, Costa VCO, Tavares JF, Scotti MT: Four diterpenes identified in silico were isolated from Hyptidinae and demonstrated in vitro activity against Mycobacterium tuberculosis. Nat Prod Res. 2022 Jul 12:1-9. doi: 10.1080/14786419.2022.2096604. [PubMed:35819986 ]
Ignea C, Athanasakoglou A, Andreadelli A, Apostolaki M, Iakovides M, Stephanou EG, Makris AM, Kampranis SC: Overcoming the plasticity of plant specialized metabolism for selective diterpene production in yeast. Sci Rep. 2017 Aug 18;7(1):8855. doi: 10.1038/s41598-017-09592-5. [PubMed:28821847 ]
Prchalova J, Kovarik F, Rajchl A: Evaluation of the quality of herbal teas by DART/TOF-MS. J Mass Spectrom. 2017 Feb;52(2):116-126. doi: 10.1002/jms.3905. [PubMed:28063268 ]
He S, Lei ZJ, Huang DY, Zhang ZY: [Preparation of microparticles of SCF-CO2 extraction of Salvia miltiorrhiza by RESS]. Zhongguo Zhong Yao Za Zhi. 2008 Sep;33(18):2064-6. [PubMed:19160784 ]
LOTUS database [Link]

Showing NP-Card for (3s,4as,10as)-7-isopropyl-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-3,6-diol (NP0297271)

MOL for NP0297271 ((3s,4as,10as)-7-isopropyl-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-3,6-diol)

3D MOL for NP0297271 ((3s,4as,10as)-7-isopropyl-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-3,6-diol)

3D SDF for NP0297271 ((3s,4as,10as)-7-isopropyl-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-3,6-diol)

3D-SDF for NP0297271 ((3s,4as,10as)-7-isopropyl-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-3,6-diol)

PDB for NP0297271 ((3s,4as,10as)-7-isopropyl-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-3,6-diol)

3D PDB for NP0297271 ((3s,4as,10as)-7-isopropyl-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-3,6-diol)

SMILES for NP0297271 ((3s,4as,10as)-7-isopropyl-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-3,6-diol)

INCHI for NP0297271 ((3s,4as,10as)-7-isopropyl-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-3,6-diol)

Structure for NP0297271 ((3s,4as,10as)-7-isopropyl-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-3,6-diol)

3D Structure for NP0297271 ((3s,4as,10as)-7-isopropyl-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-3,6-diol)