SCS-C006342
5-(hydroxymethyl)-2-((2R,5S)-2-methyl-5-(propan-2-yl)oxolan-2-yl)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
2.93
Threshold ≤ 5
H-Bond Donors
2
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:
CC(C)[C@@H]1CC[C@](C)(c2ccc(CO)cc2O)O1
InChIKey:
AMORAWMXQMJSHR-LSDHHAIUSA-N
InChI:
InChI=1S/C15H22O3/c1-10(2)14-6-7-15(3,18-14)12-5-4-11(9-16)8-13(12)17/h4-5,8,10,14,16-17H,6-7,9H2,1-3H3/t14-,15+/m0/s1
Calculated Properties
ALogP:
2.935 lipophilicity
TPSA:
49.69 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
3
Ring Count:
2
(1 aromatic)
Chiral Centers:
2
Fsp³:
0.6000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006342
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.