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Showing NP-Card for 2,5-Dihydroxybisabola-3,10-diene (NP0336512)

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Record Information
Version2.0
Created at2024-09-11 06:37:13 UTC
Updated at2024-09-11 06:37:14 UTC
NP-MRD IDNP0336512
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,5-Dihydroxybisabola-3,10-diene
Description2,5-Dihydroxybisabola-3,10-diene belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on 2,5-Dihydroxybisabola-3,10-diene.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336512 (2,5-Dihydroxybisabola-3,10-diene)


  Mrv2104 05262309092D          

 17 17  0  0  0  0            999 V2000
    1.1491    0.1179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4346   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -1.5322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8636   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798    0.1179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9943   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -2.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798   -2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346   -2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943   -2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  3  2  1  0  0  0  0
  7  2  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 11  1  6  0  0  0
  7 12  1  6  0  0  0
  4 13  1  6  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  5 17  1  0  0  0  0
M  END
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3D MOL for NP0336512 (2,5-Dihydroxybisabola-3,10-diene)

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3D SDF for NP0336512 (2,5-Dihydroxybisabola-3,10-diene)

  Mrv2104 05262309092D          

 17 17  0  0  0  0            999 V2000
    1.1491    0.1179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4346   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -1.5322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8636   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798    0.1179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9943   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -2.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798   -2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346   -2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943   -2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  3  2  1  0  0  0  0
  7  2  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 11  1  6  0  0  0
  7 12  1  6  0  0  0
  4 13  1  6  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  5 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336512

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](CCC=C(C)C)C1C[C@@H](O)C(C)=C[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C15H26O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8,11,13-17H,5,7,9H2,1-4H3/t11-,13?,14+,15+/s2

> <INCHI_KEY>
FPSDOHYYKFXKFR-IPQKTGTKNA-N

> <FORMULA>
C15H26O2

> <MOLECULAR_WEIGHT>
238.371

> <EXACT_MASS>
238.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
29.162453552209378

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4S)-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohex-2-ene-1,4-diol

> <JCHEM_LOGP>
2.843504333666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.897535530019379

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.272306778876928

> <JCHEM_PKA_STRONGEST_BASIC>
-2.973720823815124

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
73.4594

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S)-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohex-2-ene-1,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336512 (2,5-Dihydroxybisabola-3,10-diene)
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PDB for NP0336512 (2,5-Dihydroxybisabola-3,10-diene)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       2.145   0.220   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.811  -0.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.811  -2.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.145  -2.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.479  -2.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.479  -0.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.522   0.220   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.856  -0.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.856  -2.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.522  -2.860   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.145   1.760   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.522   1.760   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.145  -4.400   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.522  -4.400   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.811  -5.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.856  -5.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.812  -2.860   0.000  0.00  0.00           C+0
CONECT    1    2    6   11                                                  
CONECT    2    1    3    7                                                  
CONECT    3    4    2                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6   17                                                  
CONECT    6    1    5                                                       
CONECT    7    2    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   14                                                       
CONECT   11    1                                                            
CONECT   12    7                                                            
CONECT   13    4                                                            
CONECT   14   10   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    5                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

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3D PDB for NP0336512 (2,5-Dihydroxybisabola-3,10-diene)
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SMILES for NP0336512 (2,5-Dihydroxybisabola-3,10-diene)
C[C@@H](CCC=C(C)C)C1C[C@@H](O)C(C)=C[C@H]1O
Download
INCHI for NP0336512 (2,5-Dihydroxybisabola-3,10-diene)
InChI=1/C15H26O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8,11,13-17H,5,7,9H2,1-4H3/t11-,13?,14+,15+/s2
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H26O2
Average Mass238.3710 Da
Monoisotopic Mass238.19328 Da
IUPAC Name(1R,4S)-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohex-2-ene-1,4-diol
Traditional Name(1R,4S)-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohex-2-ene-1,4-diol
CAS Registry NumberNot Available
SMILES
C[C@@H](CCC=C(C)C)C1C[C@@H](O)C(C)=C[C@H]1O
InChI Identifier
InChI=1/C15H26O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8,11,13-17H,5,7,9H2,1-4H3/t11-,13?,14+,15+/s2
InChI KeyFPSDOHYYKFXKFR-IPQKTGTKNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound 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
  • Bisabolane sesquiterpenoid
    • 

  • Sesquiterpenoid
    • 

  • Secondary alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
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
logP2.84ChemAxon
pKa (Strongest Acidic)14.27ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity73.46 m³·mol⁻¹ChemAxon
Polarizability29.16 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
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