NP-MRD: Showing NP-Card for (1s,11s)-6-isopropyl-12,12-dimethyltricyclo[9.4.0.0³,⁸]pentadeca-3(8),4,6-triene-1,4,5-triol (NP0174936)

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Record Information

Version

2.0

Created at

2022-09-03 12:17:26 UTC

Updated at

2022-09-03 12:17:26 UTC

NP-MRD ID

NP0174936

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,11s)-6-isopropyl-12,12-dimethyltricyclo[9.4.0.0³,⁸]pentadeca-3(8),4,6-triene-1,4,5-triol

Description

Demethylsalvicanol belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (1s,11s)-6-isopropyl-12,12-dimethyltricyclo[9.4.0.0³,⁸]pentadeca-3(8),4,6-triene-1,4,5-triol is found in Salvia aspera, Salvia broussonetii, Salvia mellifera, Salvia munzii and Salvia przewalskii. (1s,11s)-6-isopropyl-12,12-dimethyltricyclo[9.4.0.0³,⁸]pentadeca-3(8),4,6-triene-1,4,5-triol was first documented in 2006 (PMID: 17077562). Based on a literature review a small amount of articles have been published on Demethylsalvicanol (PMID: 34170142) (PMID: 18052178) (PMID: 30172827).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
    5.7414    0.4747   -0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.5789    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7593    2.1464    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358    0.1269    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3681    0.9673   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    0.4569   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379   -0.8999   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135   -1.7544   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491   -3.1115   -0.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847   -1.2223    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2615   -2.1005    0.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763   -1.6518   -0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846   -1.1030   -0.1976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6550   -1.5235   -1.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616   -1.7348    1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625   -1.6081    1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0920   -0.1643    0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3361    0.6608    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961    2.1027    0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9490    0.5539   -1.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450    0.3640   -0.0295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2100    1.2135   -1.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    1.6197   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3899    1.3558   -0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662   -0.3767   -0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1980    0.3095   -1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458    0.0956    1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4663    2.4723   -0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    2.4656    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8403    2.4230    0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5255    2.0459   -0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080   -3.7033   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1007   -3.1011    0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4173   -2.0007   -1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079   -2.6464   -0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994   -2.5171   -1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563   -1.1450    1.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033   -2.8128    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0524   -2.0011    2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1038   -2.2456    0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1786   -0.1774    0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0415    0.2699    2.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5211    2.2045    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350    2.7917   -0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7749    2.3732    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5936    1.4523   -1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1617    0.5334   -2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6550   -0.3001   -1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778    0.6471    0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839    2.1322   -1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264    0.6586   -2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5841    2.4773   -1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0688    1.9277    0.5203 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 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10  4  1  0
 23  6  1  0
 21 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  1
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
  9 32  1  0
 11 33  1  0
M  END


  Mrv1652309032214172D          

 23 25  0  0  1  0            999 V2000
    6.4509    1.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461    2.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0297    3.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    0.3355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4790    0.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    1.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945    1.7010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1175    0.8852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649    3.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989    3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109    2.5053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3253    3.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503    3.1503    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  1  0  0  0  0
  8 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  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  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
  6 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0174936

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1=CC2=C(C[C@@]3(O)CCCC(C)(C)[C@@H]3CC2)C(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-12(2)14-10-13-6-7-16-19(3,4)8-5-9-20(16,23)11-15(13)18(22)17(14)21/h10,12,16,21-23H,5-9,11H2,1-4H3/t16-,20-/m0/s1

> <INCHI_KEY>
XZANDTPHDIYTME-JXFKEZNVSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.457

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.25981502516505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,11S)-12,12-dimethyl-6-(propan-2-yl)tricyclo[9.4.0.0^{3,8}]pentadeca-3(8),4,6-triene-1,4,5-triol

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
4.857209535666667

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.322565784342974

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.844463436081448

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0717849459476385

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
93.4196

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,11S)-6-isopropyl-12,12-dimethyltricyclo[9.4.0.0^{3,8}]pentadeca-3(8),4,6-triene-1,4,5-triol

> <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      12.042   3.489   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.913   4.537   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.255   6.038   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.441   4.083   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.312   5.130   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.841   4.677   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.498   3.175   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.627   2.128   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.284   0.626   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.099   2.582   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.227   1.534   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.111   2.507   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.723   3.175   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.953   1.652   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.594   2.128   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.123   2.582   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.780   4.083   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.909   5.130   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.681   6.060   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.611   6.501   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.380   4.677   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.341   5.881   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.881   5.881   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    4   11                                                  
CONECT   11   10                                                            
CONECT   12    7   13                                                       
CONECT   13   12   14   15   21                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   13   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22    6                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₃

Average Mass

318.4570 Da

Monoisotopic Mass

318.21949 Da

IUPAC Name

(1S,11S)-12,12-dimethyl-6-(propan-2-yl)tricyclo[9.4.0.0^{3,8}]pentadeca-3(8),4,6-triene-1,4,5-triol

Traditional Name

(1S,11S)-6-isopropyl-12,12-dimethyltricyclo[9.4.0.0^{3,8}]pentadeca-3(8),4,6-triene-1,4,5-triol

CAS Registry Number

Not Available

SMILES

CC(C)C1=CC2=C(C[C@@]3(O)CCCC(C)(C)[C@@H]3CC2)C(O)=C1O

InChI Identifier

InChI=1S/C20H30O3/c1-12(2)14-10-13-6-7-16-19(3,4)8-5-9-20(16,23)11-15(13)18(22)17(14)21/h10,12,16,21-23H,5-9,11H2,1-4H3/t16-,20-/m0/s1

InChI Key

XZANDTPHDIYTME-JXFKEZNVSA-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 aspera	LOTUS Database	35616633
Salvia broussonetii	LOTUS Database	35616633
Salvia mellifera	LOTUS Database	35616633
Salvia munzii	LOTUS Database	35616633
Salvia przewalskii	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
Abeoabietane diterpenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Tertiary alcohol
Cyclic alcohol
Polyol
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	4.18	ALOGPS
logP	4.86	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9.84	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	93.42 m³·mol⁻¹	ChemAxon
Polarizability	37.26 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

9841604

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11666872

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cao W, Liu T, Yang S, Liu M, Pan Z, Zhou Y, Deng X: Efficient Synthesis of Icetexane Diterpenes and Apoptosis Inducing Effect by Upregulating BiP-ATF4-CHOP Axis in Colorectal Cells. J Nat Prod. 2021 Jul 23;84(7):2012-2019. doi: 10.1021/acs.jnatprod.1c00310. Epub 2021 Jun 25. [PubMed:34170142 ]
Majetich G, Zou G: Total synthesis of (-)-barbatusol, (+)-demethylsalvicanol, (-)-brussonol, and (+)-grandione. Org Lett. 2008 Jan 3;10(1):81-3. doi: 10.1021/ol701800d. Epub 2007 Dec 4. [PubMed:18052178 ]
Liu WX, Zhao JW, Zuo AX, Yang Z, Gao L, Zhou M, Jiang ZY: Two novel terpenoids from the cultured Perovskia atriplicifolia. Fitoterapia. 2018 Oct;130:152-155. doi: 10.1016/j.fitote.2018.08.024. Epub 2018 Aug 30. [PubMed:30172827 ]
Aoyagi Y, Takahashi Y, Fukaya H, Takeya K, Aiyama R, Matsuzaki T, Hashimoto S, Kurihara T: Semisynthesis of isetexane diterpenoid analogues and their cytotoxic activity. Chem Pharm Bull (Tokyo). 2006 Nov;54(11):1602-4. doi: 10.1248/cpb.54.1602. [PubMed:17077562 ]
LOTUS database [Link]

Showing NP-Card for (1s,11s)-6-isopropyl-12,12-dimethyltricyclo[9.4.0.0³,⁸]pentadeca-3(8),4,6-triene-1,4,5-triol (NP0174936)

MOL for NP0174936 ((1s,11s)-6-isopropyl-12,12-dimethyltricyclo[9.4.0.0³,⁸]pentadeca-3(8),4,6-triene-1,4,5-triol)

3D MOL for NP0174936 ((1s,11s)-6-isopropyl-12,12-dimethyltricyclo[9.4.0.0³,⁸]pentadeca-3(8),4,6-triene-1,4,5-triol)

3D SDF for NP0174936 ((1s,11s)-6-isopropyl-12,12-dimethyltricyclo[9.4.0.0³,⁸]pentadeca-3(8),4,6-triene-1,4,5-triol)

3D-SDF for NP0174936 ((1s,11s)-6-isopropyl-12,12-dimethyltricyclo[9.4.0.0³,⁸]pentadeca-3(8),4,6-triene-1,4,5-triol)

PDB for NP0174936 ((1s,11s)-6-isopropyl-12,12-dimethyltricyclo[9.4.0.0³,⁸]pentadeca-3(8),4,6-triene-1,4,5-triol)

3D PDB for NP0174936 ((1s,11s)-6-isopropyl-12,12-dimethyltricyclo[9.4.0.0³,⁸]pentadeca-3(8),4,6-triene-1,4,5-triol)

SMILES for NP0174936 ((1s,11s)-6-isopropyl-12,12-dimethyltricyclo[9.4.0.0³,⁸]pentadeca-3(8),4,6-triene-1,4,5-triol)

INCHI for NP0174936 ((1s,11s)-6-isopropyl-12,12-dimethyltricyclo[9.4.0.0³,⁸]pentadeca-3(8),4,6-triene-1,4,5-triol)

Structure for NP0174936 ((1s,11s)-6-isopropyl-12,12-dimethyltricyclo[9.4.0.0³,⁸]pentadeca-3(8),4,6-triene-1,4,5-triol)

3D Structure for NP0174936 ((1s,11s)-6-isopropyl-12,12-dimethyltricyclo[9.4.0.0³,⁸]pentadeca-3(8),4,6-triene-1,4,5-triol)