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Record Information
Version2.0
Created at2021-01-05 21:19:58 UTC
Updated at2021-07-15 17:09:46 UTC
NP-MRD IDNP0011734
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-chloro-3β-acetoxy-7-hydroxytrinoreremophil-1,6,9-trien-8-one
Provided ByNPAtlasNPAtlas Logo
Description 1-chloro-3β-acetoxy-7-hydroxytrinoreremophil-1,6,9-trien-8-one is found in Penicillium sp. PR19N-1. Based on a literature review very few articles have been published on 1-chloro-3beta-acetoxy-7-hydroxytrinoreremophil-1,6,9-trien-8-one.
Structure
Thumb
Synonyms
ValueSource
1-Chloro-3b-acetoxy-7-hydroxytrinoreremophil-1,6,9-trien-8-oneGenerator
1-Chloro-3β-acetoxy-7-hydroxytrinoreremophil-1,6,9-trien-8-oneGenerator
(1R,2R,8AS)-4-chloro-7-hydroxy-1,8a-dimethyl-6-oxo-1,2,6,8a-tetrahydronaphthalen-2-yl acetic acidGenerator
Chemical FormulaC14H15ClO4
Average Mass282.7200 Da
Monoisotopic Mass282.06589 Da
IUPAC Name(1R,2R,8aS)-4-chloro-7-hydroxy-1,8a-dimethyl-6-oxo-1,2,6,8a-tetrahydronaphthalen-2-yl acetate
Traditional Name(1R,2R,8aS)-4-chloro-7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl acetate
CAS Registry NumberNot Available
SMILES
C[C@H]1[C@@H](OC(C)=O)C=C(Cl)C2=CC(=O)C(O)=C[C@]12C
InChI Identifier
InChI=1S/C14H15ClO4/c1-7-13(19-8(2)16)5-10(15)9-4-11(17)12(18)6-14(7,9)3/h4-7,13,18H,1-3H3/t7-,13-,14+/m0/s1
InChI KeyYUKAUHOELSDQDF-HNWMMTHTSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Penicillium sp. PR19N-1NPAtlas
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
logP2ALOGPS
logP1.67ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)9.43ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity74.08 m³·mol⁻¹ChemAxon
Polarizability27.86 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA001331
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID30771120
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139583458
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References