NP-MRD: Showing NP-Card for 4,5-Dihydrovomifoliol (NP0336733)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-11 07:36:23 UTC

Updated at

2024-09-11 07:36:23 UTC

NP-MRD ID

NP0336733

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5-Dihydrovomifoliol

Description

4,5-Dihydrovomifoliol 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 4,5-Dihydrovomifoliol.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262310082D          

 16 16  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182    4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  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
   -0.8764    3.1335    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
    1.2448    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  9  1  1  0  0  0  0
  9  7  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336733

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)\C=C\C1(O)C(C)CC(=O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9-10,14,16H,7-8H2,1-4H3/b6-5+

> <INCHI_KEY>
IHDJYDVWNNFPHR-AATRIKPKNA-N

> <FORMULA>
C13H22O3

> <MOLECULAR_WEIGHT>
226.316

> <EXACT_MASS>
226.156894568

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
25.28797157640866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-4-[(1E)-3-hydroxybut-1-en-1-yl]-3,3,5-trimethylcyclohexan-1-one

> <JCHEM_LOGP>
1.3868796400000007

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.32795420156397

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.773796487826752

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6678995147267166

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
64.17750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-4-[(1E)-3-hydroxybut-1-en-1-yl]-3,3,5-trimethylcyclohexan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

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       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.407   7.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.517   1.273   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.527   2.987   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.870   4.937   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.119   6.117   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.636   5.849   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.324   3.490   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   12                                                            
CONECT    4   12                                                            
CONECT    5    6   10                                                       
CONECT    6    5   13                                                       
CONECT    7    9   11                                                       
CONECT    8   11   12                                                       
CONECT    9    1    7   13                                                  
CONECT   10    2    5   14                                                  
CONECT   11    7    8   15                                                  
CONECT   12    3    4    8   13                                             
CONECT   13    6    9   12   16                                             
CONECT   14   10                                                            
CONECT   15   11                                                            
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₃H₂₂O₃

Average Mass

226.3160 Da

Monoisotopic Mass

226.15689 Da

IUPAC Name

4-hydroxy-4-[(1E)-3-hydroxybut-1-en-1-yl]-3,3,5-trimethylcyclohexan-1-one

Traditional Name

4-hydroxy-4-[(1E)-3-hydroxybut-1-en-1-yl]-3,3,5-trimethylcyclohexan-1-one

CAS Registry Number

Not Available

SMILES

CC(O)\C=C\C1(O)C(C)CC(=O)CC1(C)C

InChI Identifier

InChI=1/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9-10,14,16H,7-8H2,1-4H3/b6-5+

InChI Key

IHDJYDVWNNFPHR-AATRIKPKNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Megastigmane sesquiterpenoid
Cyclofarsesane sesquiterpenoid
Ionone derivative
Cyclic alcohol
Tertiary alcohol
Ketone
Secondary alcohol
Cyclic ketone
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.39	ChemAxon
pKa (Strongest Acidic)	13.77	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	64.18 m³·mol⁻¹	ChemAxon
Polarizability	25.29 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 4,5-Dihydrovomifoliol (NP0336733)

MOL for NP0336733 (4,5-Dihydrovomifoliol)

3D MOL for NP0336733 (4,5-Dihydrovomifoliol)

3D SDF for NP0336733 (4,5-Dihydrovomifoliol)

3D-SDF for NP0336733 (4,5-Dihydrovomifoliol)

PDB for NP0336733 (4,5-Dihydrovomifoliol)

3D PDB for NP0336733 (4,5-Dihydrovomifoliol)

SMILES for NP0336733 (4,5-Dihydrovomifoliol)

INCHI for NP0336733 (4,5-Dihydrovomifoliol)

Structure for NP0336733 (4,5-Dihydrovomifoliol)

3D Structure for NP0336733 (4,5-Dihydrovomifoliol)