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Showing NP-Card for (3S,3'S,4S,5'R)-7,8-Didehydro-3,3',4,8'-tetrahydroxy-beta,kappa-caroten-6'-one (NP0065795)

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Record Information
Version2.0
Created at2022-04-28 09:59:18 UTC
Updated at2022-04-28 09:59:18 UTC
NP-MRD IDNP0065795
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3S,3'S,4S,5'R)-7,8-Didehydro-3,3',4,8'-tetrahydroxy-beta,kappa-caroten-6'-one
Description(1S,2S)-3,4,5,5-tetramethylcyclohex-3-ene-1,2-diol belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions. (3S,3'S,4S,5'R)-7,8-Didehydro-3,3',4,8'-tetrahydroxy-beta,kappa-caroten-6'-one is found in Asterina amurensis and Asterina pectinifera. Based on a literature review very few articles have been published on (1S,2S)-3,4,5,5-tetramethylcyclohex-3-ene-1,2-diol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0065795 ((3S,3'S,4S,5'R)-7,8-Didehydro-3,3',4,8'-tetrahydroxy-beta,kappa-caroten-6'-one)


  Mrv1652304282211592D          

 12 12  0  0  1  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  1  0  0  0
  3 10  1  6  0  0  0
  2 11  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
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3D MOL for NP0065795 ((3S,3'S,4S,5'R)-7,8-Didehydro-3,3',4,8'-tetrahydroxy-beta,kappa-caroten-6'-one)

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3D SDF for NP0065795 ((3S,3'S,4S,5'R)-7,8-Didehydro-3,3',4,8'-tetrahydroxy-beta,kappa-caroten-6'-one)

  Mrv1652304282211592D          

 12 12  0  0  1  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  1  0  0  0
  3 10  1  6  0  0  0
  2 11  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0065795

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(C)C(C)(C)C[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-6-7(2)10(3,4)5-8(11)9(6)12/h8-9,11-12H,5H2,1-4H3/t8-,9-/m0/s1

> <INCHI_KEY>
NRHCOYJWLCLYSP-IUCAKERBSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.252

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
19.566505040543177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S)-3,4,5,5-tetramethylcyclohex-3-ene-1,2-diol

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
1.073564419000001

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.073932697206459

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.500339876784988

> <JCHEM_PKA_STRONGEST_BASIC>
-3.185890259197657

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
49.18729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S)-3,4,5,5-tetramethylcyclohex-3-ene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0065795 ((3S,3'S,4S,5'R)-7,8-Didehydro-3,3',4,8'-tetrahydroxy-beta,kappa-caroten-6'-one)
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PDB for NP0065795 ((3S,3'S,4S,5'R)-7,8-Didehydro-3,3',4,8'-tetrahydroxy-beta,kappa-caroten-6'-one)
HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.611   3.670   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.057   3.670   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
CONECT    1    2    6   12                                                  
CONECT    2    1    3   11                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7    8                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4                                                            
CONECT   10    3                                                            
CONECT   11    2                                                            
CONECT   12    1                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0065795 ((3S,3'S,4S,5'R)-7,8-Didehydro-3,3',4,8'-tetrahydroxy-beta,kappa-caroten-6'-one)
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SMILES for NP0065795 ((3S,3'S,4S,5'R)-7,8-Didehydro-3,3',4,8'-tetrahydroxy-beta,kappa-caroten-6'-one)
CC1=C(C)C(C)(C)C[C@H](O)[C@H]1O
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INCHI for NP0065795 ((3S,3'S,4S,5'R)-7,8-Didehydro-3,3',4,8'-tetrahydroxy-beta,kappa-caroten-6'-one)
InChI=1S/C10H18O2/c1-6-7(2)10(3,4)5-8(11)9(6)12/h8-9,11-12H,5H2,1-4H3/t8-,9-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H18O2
Average Mass170.2520 Da
Monoisotopic Mass170.13068 Da
IUPAC Name(1S,2S)-3,4,5,5-tetramethylcyclohex-3-ene-1,2-diol
Traditional Name(1S,2S)-3,4,5,5-tetramethylcyclohex-3-ene-1,2-diol
CAS Registry NumberNot Available
SMILES
CC1=C(C)C(C)(C)C[C@H](O)[C@H]1O
InChI Identifier
InChI=1S/C10H18O2/c1-6-7(2)10(3,4)5-8(11)9(6)12/h8-9,11-12H,5H2,1-4H3/t8-,9-/m0/s1
InChI KeyNRHCOYJWLCLYSP-IUCAKERBSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Asterina amurensis-
Asterina pectinifera-
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassAlcohols and polyols  
Direct Parent1,2-diols  
Alternative Parents
Substituents
  • Secondary alcohol
    • 

  • 1,2-diol
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP0.97ALOGPS
logP1.07ChemAxon
logS-0.8ALOGPS
pKa (Strongest Acidic)13.5ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity49.19 m³·mol⁻¹ChemAxon
Polarizability19.57 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 Compound163105262  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References