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Showing NP-Card for taxa-4(20),11-dien-5α-ol (NP0339948)

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Record Information
Version2.0
Created at2024-09-12 00:23:54 UTC
Updated at2024-09-12 00:23:54 UTC
NP-MRD IDNP0339948
Secondary Accession NumbersNone
Natural Product Identification
Common Nametaxa-4(20),11-dien-5α-ol
Description Based on a literature review very few articles have been published on taxa-4(20),11-dien-5α-ol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339948 (taxa-4(20),11-dien-5α-ol)


  Mrv2104 05272302562D          

 21 23  0  0  0  0            999 V2000
   -0.3504    0.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045    0.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935   -0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219   -1.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3893   -0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593   -1.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9873   -0.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131   -1.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4604   -1.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3916   -0.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5443   -0.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9185    0.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400    0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879    0.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6480    0.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7929    0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575    0.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8662    0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0559   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173   -1.4115    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 17  2  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
  5 18  1  0  0  0  0
  7 13  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
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3D MOL for NP0339948 (taxa-4(20),11-dien-5α-ol)

Download
3D SDF for NP0339948 (taxa-4(20),11-dien-5α-ol)

  Mrv2104 05272302562D          

 21 23  0  0  0  0            999 V2000
   -0.3504    0.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045    0.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935   -0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219   -1.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3893   -0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593   -1.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9873   -0.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131   -1.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4604   -1.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3916   -0.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5443   -0.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9185    0.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400    0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879    0.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6480    0.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7929    0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575    0.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8662    0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0559   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173   -1.4115    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 17  2  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
  5 18  1  0  0  0  0
  7 13  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339948

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C2CCC3(C)CCC(O)C(=C)C3CC(CC1)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1/C20H32O/c1-13-6-7-15-12-17-14(2)18(21)9-11-20(17,5)10-8-16(13)19(15,3)4/h15,17-18,21H,2,6-12H2,1,3-5H3

> <INCHI_KEY>
QHDGSWAXTYWVOP-UHFFFAOYNA-N

> <FORMULA>
C20H32O

> <MOLECULAR_WEIGHT>
288.475

> <EXACT_MASS>
288.24531565

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
35.22704486031677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0^{3,8}]pentadec-11-en-5-ol

> <JCHEM_LOGP>
4.54433724

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.095879188633656

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4446624428916381

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
89.6734

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0^{3,8}]pentadec-11-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0339948 (taxa-4(20),11-dien-5α-ol)
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PDB for NP0339948 (taxa-4(20),11-dien-5α-ol)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      -0.654   1.664   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.382   0.525   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.174  -0.975   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.974  -2.087   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.593  -1.781   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.217  -1.995   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.576  -1.137   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.744  -2.141   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.459  -3.654   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.198  -1.631   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.483  -0.118   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.315   0.886   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.861   0.376   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.324   1.845   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.943   1.654   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.347   1.842   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.974   0.948   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.378  -0.395   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.484   0.676   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.838  -0.885   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.366  -2.635   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   21                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15    7                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    2   18                                                  
CONECT   18   17   19   20    5                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   10                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

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3D PDB for NP0339948 (taxa-4(20),11-dien-5α-ol)
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SMILES for NP0339948 (taxa-4(20),11-dien-5α-ol)
CC1=C2CCC3(C)CCC(O)C(=C)C3CC(CC1)C2(C)C
Download
INCHI for NP0339948 (taxa-4(20),11-dien-5α-ol)
InChI=1/C20H32O/c1-13-6-7-15-12-17-14(2)18(21)9-11-20(17,5)10-8-16(13)19(15,3)4/h15,17-18,21H,2,6-12H2,1,3-5H3
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SynonymsNot Available
Chemical FormulaC20H32O
Average Mass288.4750 Da
Monoisotopic Mass288.24532 Da
IUPAC Name8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0^{3,8}]pentadec-11-en-5-ol
Traditional Name8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0^{3,8}]pentadec-11-en-5-ol
CAS Registry NumberNot Available
SMILES
CC1=C2CCC3(C)CCC(O)C(=C)C3CC(CC1)C2(C)C
InChI Identifier
InChI=1/C20H32O/c1-13-6-7-15-12-17-14(2)18(21)9-11-20(17,5)10-8-16(13)19(15,3)4/h15,17-18,21H,2,6-12H2,1,3-5H3
InChI KeyQHDGSWAXTYWVOP-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP4.54ChemAxon
pKa (Strongest Acidic)18.1ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity89.67 m³·mol⁻¹ChemAxon
Polarizability35.23 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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