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Record Information
Version2.0
Created at2020-12-09 00:43:36 UTC
Updated at2021-07-15 16:46:33 UTC
NP-MRD IDNP0003493
Secondary Accession NumbersNone
Natural Product Identification
Common NameVariecoacetal A
Provided ByNPAtlasNPAtlas Logo
Description Variecoacetal A is found in Emericella. Based on a literature review very few articles have been published on (1S,3R,6S,9S,10S,11S,15S,17R,19S,20R)-15,17-dimethoxy-3,6,19-trimethyl-9-(prop-1-en-2-yl)-16-oxapentacyclo[12.5.1.0³,¹¹.0⁶,¹⁰.0¹⁷,²⁰]Icos-13-ene.
Structure
Data?1624573826
SynonymsNot Available
Chemical FormulaC27H42O3
Average Mass414.6300 Da
Monoisotopic Mass414.31340 Da
IUPAC Name(1S,3R,6S,9S,10S,11S,15S,17R,19S,20R)-15,17-dimethoxy-3,6,19-trimethyl-9-(prop-1-en-2-yl)-16-oxapentacyclo[12.5.1.0^{3,11}.0^{6,10}.0^{17,20}]icos-13-ene
Traditional Name(1S,3R,6S,9S,10S,11S,15S,17R,19S,20R)-15,17-dimethoxy-3,6,19-trimethyl-9-(prop-1-en-2-yl)-16-oxapentacyclo[12.5.1.0^{3,11}.0^{6,10}.0^{17,20}]icos-13-ene
CAS Registry NumberNot Available
SMILES
CO[C@H]1O[C@@]2(C[C@H](C)[C@@H]3C[C@@]4(C)CC[C@]5(C)CC[C@@H]([C@H]5[C@@H]4C\C=C1/[C@H]23)C(C)=C)OC
InChI Identifier
InChI=1S/C27H42O3/c1-16(2)18-10-11-25(4)12-13-26(5)15-20-17(3)14-27(29-7)22(20)19(24(28-6)30-27)8-9-21(26)23(18)25/h8,17-18,20-24H,1,9-15H2,2-7H3/b19-8+/t17-,18+,20-,21-,22-,23-,24-,25-,26+,27+/m0/s1
InChI KeyYYCGJHMXNRCONF-HKMPXQLFSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
EmericellaNPAtlas
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
logP4.94ALOGPS
logP6.07ChemAxon
logS-6.3ALOGPS
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area27.69 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity121.49 m³·mol⁻¹ChemAxon
Polarizability49.78 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA012049
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8245963
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10070423
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References