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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 22:01:29 UTC

Update Date

2021-09-23 22:01:31 UTC

HMDB ID

HMDB0302947

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Salviol

Description

(4aS)-1,1,4a-trimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-3,6-diol belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on (4aS)-1,1,4a-trimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-3,6-diol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0302947
     RDKit          3D
Salviol
 52 54  0  0  0  0  0  0  0  0999 V2000
    5.6139    0.1586    1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617    0.1085   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9268    1.6397   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210   -0.0607    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042    0.9330    0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090    0.7523    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5027   -0.3927   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636   -1.3971   -0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7572   -1.2413   -0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859   -2.3112   -0.8730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9440   -0.6375   -0.1140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2371   -0.8497   -1.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3729   -1.8508    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727   -2.0515    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -3.2354   -0.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6401   -0.9443   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1608    0.4334    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843    0.6829    1.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    1.4603   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818    0.5362    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0435    1.8058    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794    1.9643    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6852   -0.1062    0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7276    1.1281    1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3169   -0.6166    1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2083   -0.4489   -0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8241    2.2355    0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2083    1.8505   -1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9578    1.7518   -0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174    1.8837    0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9378   -2.3003   -0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087   -3.1858   -1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191   -0.0831   -2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823   -1.8669   -1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2705   -0.9028   -2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760   -1.8627    1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111   -2.7292    0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2863   -2.1883    1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1981   -3.2334   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6943   -1.0340    0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7940   -1.0386   -1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6473    1.4769    1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586   -0.2672    2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1482    0.9866    2.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9617    1.8490   -1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9781    2.3883   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6462    1.1024   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860    0.4589    1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787    1.7242   -1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792    2.6828    0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0256    1.9780    1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221    2.8644    0.4020 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  0
 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  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
M  END


  Mrv0541 02241220562D          

 22 24  0  0  1  0            999 V2000
    5.2520    1.1270    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   -0.3020    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   -0.3020    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
    2.3645    0.4125    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
    3.6020    1.1270    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
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  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  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
   -0.3977    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732    1.9515    0.0000 C   0  0  0  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
    1.9520   -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  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
  8 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
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 13 21  1  6  0  0  0
  5 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302947

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=C(O)C=C2C(CCC3C(C)(C)CC(O)C[C@]23C)=C1

> <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-/m1/s1

> <INCHI_KEY>
PRYXPGFZVGZNBL-FPMRRHDISA-N

> <FORMULA>
C20H30O2

> <MOLECULAR_WEIGHT>
302.451

> <EXACT_MASS>
302.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.610454506636586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
4.866788280333333

> <ALOGPS_LOGS>
-4.63

> <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

> <ALOGPS_SOLUBILITY>
7.11e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302947
     RDKit          3D
Salviol
 52 54  0  0  0  0  0  0  0  0999 V2000
    5.6139    0.1586    1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617    0.1085   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9268    1.6397   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210   -0.0607    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042    0.9330    0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090    0.7523    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5027   -0.3927   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636   -1.3971   -0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7572   -1.2413   -0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859   -2.3112   -0.8730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9440   -0.6375   -0.1140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2371   -0.8497   -1.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3729   -1.8508    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727   -2.0515    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -3.2354   -0.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6401   -0.9443   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1608    0.4334    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843    0.6829    1.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    1.4603   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818    0.5362    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0435    1.8058    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794    1.9643    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6852   -0.1062    0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7276    1.1281    1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3169   -0.6166    1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2083   -0.4489   -0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8241    2.2355    0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2083    1.8505   -1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9578    1.7518   -0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174    1.8837    0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9378   -2.3003   -0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087   -3.1858   -1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191   -0.0831   -2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823   -1.8669   -1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2705   -0.9028   -2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760   -1.8627    1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111   -2.7292    0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2863   -2.1883    1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1981   -3.2334   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6943   -1.0340    0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7940   -1.0386   -1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6473    1.4769    1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586   -0.2672    2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1482    0.9866    2.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9617    1.8490   -1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9781    2.3883   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6462    1.1024   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860    0.4589    1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787    1.7242   -1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792    2.6828    0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0256    1.9780    1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221    2.8644    0.4020 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  0
 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  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       9.804   2.104   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  -0.564   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  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.184  -0.564   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   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+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      -0.742   2.920   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.510   3.643   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.494  -1.897   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6   22                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12    7   14   21                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12   18   19                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15                                                            
CONECT   21   13                                                            
CONECT   22    5                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0302947
HETATM    1  C1  UNL     1       5.614   0.159   1.116  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.762   0.109  -0.142  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.927   1.640  -0.621  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.321  -0.061   0.045  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.504   0.933   0.471  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.109   0.752   0.428  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.503  -0.393  -0.021  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.364  -1.397  -0.452  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.757  -1.241  -0.422  1.00  0.00           C  
HETATM   10  O1  UNL     1       3.486  -2.311  -0.873  1.00  0.00           O  
HETATM   11  C10 UNL     1      -0.944  -0.638  -0.114  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.237  -0.850  -1.579  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.373  -1.851   0.620  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.873  -2.051   0.531  1.00  0.00           C  
HETATM   15  O2  UNL     1      -3.200  -3.235  -0.141  1.00  0.00           O  
HETATM   16  C14 UNL     1      -3.640  -0.944  -0.111  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.161   0.433   0.332  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.884   0.683   1.661  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.712   1.460  -0.630  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.682   0.536   0.501  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.044   1.806   0.042  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.279   1.964   0.819  1.00  0.00           C  
HETATM   23  H1  UNL     1       6.685  -0.106   0.720  1.00  0.00           H  
HETATM   24  H2  UNL     1       5.728   1.128   1.600  1.00  0.00           H  
HETATM   25  H3  UNL     1       5.317  -0.617   1.875  1.00  0.00           H  
HETATM   26  H4  UNL     1       5.208  -0.449  -0.976  1.00  0.00           H  
HETATM   27  H5  UNL     1       4.824   2.236   0.333  1.00  0.00           H  
HETATM   28  H6  UNL     1       4.208   1.851  -1.399  1.00  0.00           H  
HETATM   29  H7  UNL     1       5.958   1.752  -0.955  1.00  0.00           H  
HETATM   30  H8  UNL     1       2.917   1.884   0.835  1.00  0.00           H  
HETATM   31  H9  UNL     1       0.938  -2.300  -0.821  1.00  0.00           H  
HETATM   32  H10 UNL     1       3.009  -3.186  -1.147  1.00  0.00           H  
HETATM   33  H11 UNL     1      -1.819  -0.083  -2.064  1.00  0.00           H  
HETATM   34  H12 UNL     1      -1.682  -1.867  -1.764  1.00  0.00           H  
HETATM   35  H13 UNL     1      -0.270  -0.903  -2.168  1.00  0.00           H  
HETATM   36  H14 UNL     1      -1.076  -1.863   1.709  1.00  0.00           H  
HETATM   37  H15 UNL     1      -0.911  -2.729   0.147  1.00  0.00           H  
HETATM   38  H16 UNL     1      -3.286  -2.188   1.575  1.00  0.00           H  
HETATM   39  H17 UNL     1      -4.198  -3.233  -0.249  1.00  0.00           H  
HETATM   40  H18 UNL     1      -4.694  -1.034   0.296  1.00  0.00           H  
HETATM   41  H19 UNL     1      -3.794  -1.039  -1.194  1.00  0.00           H  
HETATM   42  H20 UNL     1      -4.647   1.477   1.586  1.00  0.00           H  
HETATM   43  H21 UNL     1      -4.359  -0.267   2.048  1.00  0.00           H  
HETATM   44  H22 UNL     1      -3.148   0.987   2.417  1.00  0.00           H  
HETATM   45  H23 UNL     1      -2.962   1.849  -1.354  1.00  0.00           H  
HETATM   46  H24 UNL     1      -3.978   2.388  -0.030  1.00  0.00           H  
HETATM   47  H25 UNL     1      -4.646   1.102  -1.092  1.00  0.00           H  
HETATM   48  H26 UNL     1      -1.486   0.459   1.617  1.00  0.00           H  
HETATM   49  H27 UNL     1      -0.779   1.724  -1.039  1.00  0.00           H  
HETATM   50  H28 UNL     1      -1.679   2.683   0.180  1.00  0.00           H  
HETATM   51  H29 UNL     1       0.026   1.978   1.874  1.00  0.00           H  
HETATM   52  H30 UNL     1       0.722   2.864   0.402  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    4   26
CONECT    3   27   28   29
CONECT    4    5    5    9
CONECT    5    6   30
CONECT    6    7    7   22
CONECT    7    8   11
CONECT    8    9    9   31
CONECT    9   10
CONECT   10   32
CONECT   11   12   13   20
CONECT   12   33   34   35
CONECT   13   14   36   37
CONECT   14   15   16   38
CONECT   15   39
CONECT   16   17   40   41
CONECT   17   18   19   20
CONECT   18   42   43   44
CONECT   19   45   46   47
CONECT   20   21   48
CONECT   21   22   49   50
CONECT   22   51   52
END

HMDB0302947
     RDKit          3D
Salviol
 52 54  0  0  0  0  0  0  0  0999 V2000
    5.6139    0.1586    1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617    0.1085   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9268    1.6397   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210   -0.0607    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042    0.9330    0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090    0.7523    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5027   -0.3927   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636   -1.3971   -0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7572   -1.2413   -0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859   -2.3112   -0.8730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9440   -0.6375   -0.1140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2371   -0.8497   -1.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3729   -1.8508    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727   -2.0515    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -3.2354   -0.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6401   -0.9443   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1608    0.4334    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843    0.6829    1.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    1.4603   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818    0.5362    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0435    1.8058    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794    1.9643    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6852   -0.1062    0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7276    1.1281    1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3169   -0.6166    1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2083   -0.4489   -0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8241    2.2355    0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2083    1.8505   -1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9578    1.7518   -0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174    1.8837    0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9378   -2.3003   -0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087   -3.1858   -1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191   -0.0831   -2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823   -1.8669   -1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2705   -0.9028   -2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760   -1.8627    1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111   -2.7292    0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2863   -2.1883    1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1981   -3.2334   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6943   -1.0340    0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7940   -1.0386   -1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6473    1.4769    1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586   -0.2672    2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1482    0.9866    2.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9617    1.8490   -1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9781    2.3883   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6462    1.1024   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860    0.4589    1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787    1.7242   -1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792    2.6828    0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0256    1.9780    1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221    2.8644    0.4020 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  0
 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  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₂

Average Molecular Weight

302.451

Monoisotopic Molecular Weight

302.224580204

IUPAC Name

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

Traditional Name

(4aS)-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=C(O)C=C2C(CCC3C(C)(C)CC(O)C[C@]23C)=C1

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-/m1/s1

InChI Key

PRYXPGFZVGZNBL-FPMRRHDISA-N

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

Ontology

Not Available

Common sage (FooDB: FOOD00165)

Process

Not Available

Role

Biological role

anti bacterial (HMDB: HMDB0302947)
cytostatic (HMDB: HMDB0302947)

Industrial application

Agriculture

Pesticide

Insecticide

pesticide (HMDB: HMDB0302947)

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.35	ALOGPS
logP	4.87	ChemAxon
logS	-4.6	ALOGPS
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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	174.927	32859911
AllCCS	[M+H-H2O]+	171.78	32859911
AllCCS	[M+Na]+	178.681	32859911
AllCCS	[M+NH4]+	177.844	32859911
AllCCS	[M-H]-	184.913	32859911
AllCCS	[M+Na-2H]-	185.196	32859911
AllCCS	[M+HCOO]-	185.644	32859911
DeepCCS	[M-2H]-	218.691	30932474
DeepCCS	[M+Na]+	194.853	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salviol 10V, Positive-QTOF	splash10-0f79-0196000000-0a17e552e5d683772c9a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salviol 20V, Positive-QTOF	splash10-0f79-1492000000-ed8e2357a223f21cb975	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salviol 40V, Positive-QTOF	splash10-0aor-2690000000-6d27270ea6e7c2b4a29d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salviol 10V, Negative-QTOF	splash10-0udi-0029000000-1fa9384143814a2f6578	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salviol 20V, Negative-QTOF	splash10-0udi-0059000000-5754a5f03a46852fd1d7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salviol 40V, Negative-QTOF	splash10-0ldr-0090000000-ca5b5c922724eb5773b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salviol 10V, Positive-QTOF	splash10-0udi-0029000000-df858889c004a1732092	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salviol 20V, Positive-QTOF	splash10-0udi-1093000000-1998bdc696b420530255	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salviol 40V, Positive-QTOF	splash10-00lj-3930000000-eae758194cacc5cd9a80	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salviol 10V, Negative-QTOF	splash10-0udi-0009000000-16d58525184e918518fa	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salviol 20V, Negative-QTOF	splash10-0udi-0059000000-1d7b26e912e3b3e1b0e6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salviol 40V, Negative-QTOF	splash10-0q2a-0091000000-78107d7681cc74a3cc9a	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007010

KNApSAcK ID

Not Available

Chemspider ID

4478951

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5321088

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Salviol (HMDB0302947)

MOL for HMDB0302947 (Salviol)

3D MOL for HMDB0302947 (Salviol)

3D SDF for HMDB0302947 (Salviol)

3D-SDF for HMDB0302947 (Salviol)

PDB for HMDB0302947 (Salviol)

3D PDB for HMDB0302947 (Salviol)

SMILES for HMDB0302947 (Salviol)

INCHI for HMDB0302947 (Salviol)

Structure for HMDB0302947 (Salviol)

3D Structure for HMDB0302947 (Salviol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra