SCS-C006280
asperhiratone
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Eudesmane sesquiterpenoids
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Aspergillus hiratsukae
(SCSIO 7S2001)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus hiratsukae
South China Sea
DOI:
10.3390/md20020150
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
234.3 Da
Threshold ≤ 500
ALogP
3.32
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H22O2
Molecular Weight:
234.3390 Da
SMILES:
C=C1CC[C@H]2C[C@@H]1[C@]2(C)[C@H]1CC[C@H](C)C(=O)O1
InChIKey:
JOIDHXPYRLQYMG-XOBFJNJYSA-N
InChI:
InChI=1S/C15H22O2/c1-9-4-6-11-8-12(9)15(11,3)13-7-5-10(2)14(16)17-13/h10-13H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15+/m0/s1
Calculated Properties
ALogP:
3.321 lipophilicity
TPSA:
26.30 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
2
Rotatable Bonds:
1
Ring Count:
4
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.8000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006280
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Eudesmane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.