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Showing NP-Card for Sandalwood, yellow, oil (santalum album l.) (NP0333916)

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Record Information
Version2.0
Created at2024-09-09 21:15:12 UTC
Updated at2024-09-09 21:15:12 UTC
NP-MRD IDNP0333916
Secondary Accession NumbersNone
Natural Product Identification
Common NameSandalwood, yellow, oil (santalum album l.)
DescriptionExtractives and their physically modified derivatives. Santalum album, Santalaceae. (SciFinder)
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333916 (Sandalwood, yellow, oil (santalum album l.))


  Mrv2104 05242323472D          

 37 40  0  0  1  0            999 V2000
    2.3111   -1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737   -0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228    0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6950   -0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2430   -0.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199   -0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3293    0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3720   -0.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991    0.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510   -0.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867    0.5345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1838   -0.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351    0.4248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6607    0.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390    1.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0764   -2.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0996    1.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1976    0.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1370   -0.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192   -1.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9562    1.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9562    0.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6673   -0.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4644    1.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1710   -2.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8889   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3851    1.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707    1.9086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6707    0.2586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3851    0.6711    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9835   -3.0619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417    0.1226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6041    1.2461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6112   -1.1475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707    2.7336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707   -0.5664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
 14  2  1  1  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 10  2  0  0  0  0
 14  6  1  6  0  0  0
  7 11  1  0  0  0  0
 12  7  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
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  9 16  1  0  0  0  0
 11 33  1  0  0  0  0
 14 11  1  0  0  0  0
 12 34  1  6  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  2  0  0  0  0
 31 19  1  6  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 27  2  0  0  0  0
 22 23  1  0  0  0  0
 29 22  1  0  0  0  0
 30 23  1  0  0  0  0
 31 24  1  1  0  0  0
 29 25  1  0  0  0  0
 30 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 32  1  0  0  0  0
 29 28  1  0  0  0  0
 31 28  1  0  0  0  0
 29 36  1  6  0  0  0
 30 37  1  6  0  0  0
 30 31  1  0  0  0  0
M  END
Download

3D MOL for NP0333916 (Sandalwood, yellow, oil (santalum album l.))

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3D SDF for NP0333916 (Sandalwood, yellow, oil (santalum album l.))

  Mrv2104 05242323472D          

 37 40  0  0  1  0            999 V2000
    2.3111   -1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737   -0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228    0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6950   -0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2430   -0.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199   -0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3293    0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3720   -0.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991    0.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510   -0.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867    0.5345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1838   -0.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351    0.4248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6607    0.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390    1.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0764   -2.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0996    1.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1976    0.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1370   -0.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192   -1.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9562    1.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9562    0.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6673   -0.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4644    1.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1710   -2.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8889   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3851    1.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707    1.9086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6707    0.2586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3851    0.6711    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9835   -3.0619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417    0.1226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6041    1.2461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6112   -1.1475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707    2.7336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707   -0.5664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
 14  2  1  1  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 10  2  0  0  0  0
 14  6  1  6  0  0  0
  7 11  1  0  0  0  0
 12  7  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 11 33  1  0  0  0  0
 14 11  1  0  0  0  0
 12 34  1  6  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  2  0  0  0  0
 31 19  1  6  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 27  2  0  0  0  0
 22 23  1  0  0  0  0
 29 22  1  0  0  0  0
 30 23  1  0  0  0  0
 31 24  1  1  0  0  0
 29 25  1  0  0  0  0
 30 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 32  1  0  0  0  0
 29 28  1  0  0  0  0
 31 28  1  0  0  0  0
 29 36  1  6  0  0  0
 30 37  1  6  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333916

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@@]([H])(C1)[C@](C)(CC\C=C(/C)CO)C2=C.[H]C12CC3([H])C[C@]1([H])C2(C)[C@@]3(C)CC\C=C(/C)CO

> <INCHI_IDENTIFIER>
InChI=1S/2C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3;1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,11-13,16H,4,6-9H2,1-3H3;5,13-14,16H,2,4,6-10H2,1,3H3/b10-5+;11-5+/t11?,12-,13?,14-,15?;13-,14+,15-/m01/s1

> <INCHI_KEY>
MDCTURIGCBTRQI-YWDKGRTMSA-N

> <FORMULA>
C30H48O2

> <MOLECULAR_WEIGHT>
440.712

> <EXACT_MASS>
440.365430786

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
27.058603569015247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-methyl-5-[(1S,2S,4R)-2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl]pent-2-en-1-ol; (2E)-5-[(1S,3S)-2,3-dimethyltricyclo[2.2.1.0^{2,6}]heptan-3-yl]-2-methylpent-2-en-1-ol

> <JCHEM_LOGP>
2.8203870296666658

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.64402351693546

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0797041136924284

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
67.46910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-5-[(1S,3S)-2,3-dimethyltricyclo[2.2.1.0^{2,6}]heptan-3-yl]-2-methylpent-2-en-1-ol; β-santalol

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0333916 (Sandalwood, yellow, oil (santalum album l.))
Download
PDB for NP0333916 (Sandalwood, yellow, oil (santalum album l.))
HEADER    PROTEIN                                 24-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-MAY-23         0                                  
HETATM    1  C   UNK     0       4.314  -1.926   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.444  -0.600   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.709   0.535   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.297  -1.306   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.320  -0.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.224  -0.822   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.615   1.492   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.694  -1.222   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.852   0.686   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.829  -0.465   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.036   0.103   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.215   0.998   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.210  -0.825   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.372   0.793   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.100   0.154   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.366   2.148   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.476  -3.734   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.253   3.563   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.436   1.520   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.456  -1.374   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.982  -2.821   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.252   2.793   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.252   1.253   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.446  -0.194   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.200   2.023   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.519  -5.448   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.993  -4.001   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.919   2.793   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.585   3.563   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.585   0.483   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.919   1.253   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.036  -5.715   0.000  0.00  0.00           O+0
HETATM   33  H   UNK     0       1.571   0.229   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.994   2.326   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.008  -2.142   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      10.585   5.103   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      10.585  -1.057   0.000  0.00  0.00           H+0
CONECT    1   10                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4    5    6                                                       
CONECT    5    4   10                                                       
CONECT    6    4   14                                                       
CONECT    7   11   12                                                       
CONECT    8   11   13                                                       
CONECT    9   10   16                                                       
CONECT   10    1    5    9                                                  
CONECT   11    7    8   33   14                                             
CONECT   12    7   34   13   15                                             
CONECT   13    8   12   35   15                                             
CONECT   14    2    6   11   15                                             
CONECT   15    3   12   13   14                                             
CONECT   16    9                                                            
CONECT   17   27                                                            
CONECT   18   28                                                            
CONECT   19   31                                                            
CONECT   20   21   24                                                       
CONECT   21   20   27                                                       
CONECT   22   23   29                                                       
CONECT   23   22   30                                                       
CONECT   24   20   31                                                       
CONECT   25   29   30                                                       
CONECT   26   27   32                                                       
CONECT   27   17   21   26                                                  
CONECT   28   18   29   31                                                  
CONECT   29   22   25   28   36                                             
CONECT   30   23   25   37   31                                             
CONECT   31   19   24   28   30                                             
CONECT   32   26                                                            
CONECT   33   11                                                            
CONECT   34   12                                                            
CONECT   35   13                                                            
CONECT   36   29                                                            
CONECT   37   30                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

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3D PDB for NP0333916 (Sandalwood, yellow, oil (santalum album l.))
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SMILES for NP0333916 (Sandalwood, yellow, oil (santalum album l.))
[H][C@@]12CC[C@@]([H])(C1)[C@](C)(CC\C=C(/C)CO)C2=C.[H]C12CC3([H])C[C@]1([H])C2(C)[C@@]3(C)CC\C=C(/C)CO
Download
INCHI for NP0333916 (Sandalwood, yellow, oil (santalum album l.))
InChI=1S/2C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3;1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,11-13,16H,4,6-9H2,1-3H3;5,13-14,16H,2,4,6-10H2,1,3H3/b10-5+;11-5+/t11?,12-,13?,14-,15?;13-,14+,15-/m01/s1
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SynonymsNot Available
Chemical FormulaC30H48O2
Average Mass440.7120 Da
Monoisotopic Mass440.36543 Da
IUPAC Name(2E)-2-methyl-5-[(1S,2S,4R)-2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl]pent-2-en-1-ol; (2E)-5-[(1S,3S)-2,3-dimethyltricyclo[2.2.1.0^{2,6}]heptan-3-yl]-2-methylpent-2-en-1-ol
Traditional Name(2E)-5-[(1S,3S)-2,3-dimethyltricyclo[2.2.1.0^{2,6}]heptan-3-yl]-2-methylpent-2-en-1-ol; β-santalol
CAS Registry NumberNot Available
SMILES
[H][C@@]12CC[C@@]([H])(C1)[C@](C)(CC\C=C(/C)CO)C2=C.[H]C12CC3([H])C[C@]1([H])C2(C)[C@@]3(C)CC\C=C(/C)CO
InChI Identifier
InChI=1S/2C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3;1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,11-13,16H,4,6-9H2,1-3H3;5,13-14,16H,2,4,6-10H2,1,3H3/b10-5+;11-5+/t11?,12-,13?,14-,15?;13-,14+,15-/m01/s1
InChI KeyMDCTURIGCBTRQI-YWDKGRTMSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassSesquiterpenoids  
Direct ParentSesquiterpenoids  
Alternative Parents
Substituents
  • Farsesane sesquiterpenoid
    • 

  • Santalane sesquiterpenoid
    • 

  • Sesquiterpenoid
    • 

  • Fatty alcohol
    • 

  • Fatty acyl
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.82ChemAxon
pKa (Strongest Acidic)16.64ChemAxon
pKa (Strongest Basic)-2.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity67.47 m³·mol⁻¹ChemAxon
Polarizability27.06 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References