SCS-C006344
2-((2E)-6-hydroxy-6-methylhept-2-en-2-yl)-5-(hydroxymethyl)phenol
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Bisabolane sesquiterpenoids
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Aspergillus flavus QQSG-3
(NA)
Original source name: Aspergillus flavus QQSG-3 (endophytic fungus isolated from fresh branch of Kandelia obovata)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus flavus
South China Sea
DOI:
10.3390/md16090307
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
250.3 Da
Threshold ≤ 500
ALogP
2.84
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H22O3
Molecular Weight:
250.3380 Da
SMILES:
C/C(=C\CCC(C)(C)O)c1ccc(CO)cc1O
InChIKey:
MDJLUSXWUULICK-VZUCSPMQSA-N
InChI:
InChI=1S/C15H22O3/c1-11(5-4-8-15(2,3)18)13-7-6-12(10-16)9-14(13)17/h5-7,9,16-18H,4,8,10H2,1-3H3/b11-5+
Calculated Properties
ALogP:
2.839 lipophilicity
TPSA:
60.69 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
3
Rotatable Bonds:
5
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.4667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006344
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Bisabolane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.