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Showing NP-Card for Curcumadiol (NP0337931)

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Record Information
Version2.0
Created at2024-09-11 13:05:47 UTC
Updated at2024-09-11 13:05:48 UTC
NP-MRD IDNP0337931
Secondary Accession NumbersNone
Natural Product Identification
Common NameCurcumadiol
Description Curcumadiol was first documented in 2022 (PMID: 35534245). Based on a literature review very few articles have been published on Curcumadiol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337931 (Curcumadiol)


  Mrv2104 05262315382D          

 17 18  0  0  0  0            999 V2000
    4.3699   -1.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4871   -0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    2.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2585   -0.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    1.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    0.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6713   -0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    1.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    0.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7106    2.7007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085   -0.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  5  2  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14  3  1  0  0  0  0
 14  7  1  0  0  0  0
 14 12  1  0  0  0  0
 15  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
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3D MOL for NP0337931 (Curcumadiol)

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3D SDF for NP0337931 (Curcumadiol)

  Mrv2104 05262315382D          

 17 18  0  0  0  0            999 V2000
    4.3699   -1.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4871   -0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    2.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2585   -0.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    1.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    0.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6713   -0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    1.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    0.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7106    2.7007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085   -0.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  5  2  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14  3  1  0  0  0  0
 14  7  1  0  0  0  0
 14 12  1  0  0  0  0
 15  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337931

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1=CCC(C)(O)C2CCC(C)(O)C2C1

> <INCHI_IDENTIFIER>
InChI=1/C15H26O2/c1-10(2)11-5-7-14(3,16)12-6-8-15(4,17)13(12)9-11/h5,10,12-13,16-17H,6-9H2,1-4H3

> <INCHI_KEY>
FNMDHMSGEIODFP-UHFFFAOYNA-N

> <FORMULA>
C15H26O2

> <MOLECULAR_WEIGHT>
238.371

> <EXACT_MASS>
238.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
28.361979203158672

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulene-1,4-diol

> <JCHEM_LOGP>
2.2235127289999994

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.04596435866846

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.435826052281792

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9012435872672615

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
71.1126

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
7-isopropyl-1,4-dimethyl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337931 (Curcumadiol)
Download
PDB for NP0337931 (Curcumadiol)
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       8.157  -2.101   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.243  -0.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.054   4.614   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.216  -0.729   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.428   1.924   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.590   3.169   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.760   3.311   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.684   1.924   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.258   0.193   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.720  -0.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.760   0.536   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.054   2.694   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.054   1.154   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.258   3.654   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.590   0.678   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.926   5.041   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.256  -0.092   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   14                                                            
CONECT    4   15                                                            
CONECT    5    7   11                                                       
CONECT    6    8   12                                                       
CONECT    7    5   14                                                       
CONECT    8    6   15                                                       
CONECT    9   11   13                                                       
CONECT   10    1    2   11                                                  
CONECT   11    5    9   10                                                  
CONECT   12    6   13   14                                                  
CONECT   13    9   12   15                                                  
CONECT   14    3    7   12   16                                             
CONECT   15    4    8   13   17                                             
CONECT   16   14                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

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3D PDB for NP0337931 (Curcumadiol)
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SMILES for NP0337931 (Curcumadiol)
CC(C)C1=CCC(C)(O)C2CCC(C)(O)C2C1
Download
INCHI for NP0337931 (Curcumadiol)
InChI=1/C15H26O2/c1-10(2)11-5-7-14(3,16)12-6-8-15(4,17)13(12)9-11/h5,10,12-13,16-17H,6-9H2,1-4H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H26O2
Average Mass238.3710 Da
Monoisotopic Mass238.19328 Da
IUPAC Name1,4-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulene-1,4-diol
Traditional Name7-isopropyl-1,4-dimethyl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol
CAS Registry NumberNot Available
SMILES
CC(C)C1=CCC(C)(O)C2CCC(C)(O)C2C1
InChI Identifier
InChI=1/C15H26O2/c1-10(2)11-5-7-14(3,16)12-6-8-15(4,17)13(12)9-11/h5,10,12-13,16-17H,6-9H2,1-4H3
InChI KeyFNMDHMSGEIODFP-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
logP2.22ChemAxon
pKa (Strongest Acidic)14.44ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity71.11 m³·mol⁻¹ChemAxon
Polarizability28.36 ųChemAxon
Number of Rings2ChemAxon
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 IDC00020412  
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
  1. Li ZY, Hao EW, DU ZC, Cao R, Chen F, Mo LY, Wu DY, Hou XT, Deng JG: [Research progress of Curcuma kwangsiensis root tubers and analysis of liver protection and anti-tumor mechanisms based on Q-markers]. Zhongguo Zhong Yao Za Zhi. 2022 Apr;47(7):1739-1753. doi:  10.19540/j.cnki.cjcmm.20211220.203. [PubMed:35534245  ]