SCS-C006474
(R)-3-hydroxy-4-(2-hydroxy-6-methylheptan-2-yl)benzaldehyde
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 versicolor
(coral-associated fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus versicolor
South China Sea
· surface water
DOI:
10.3390/md20050322
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
250.3 Da
Threshold ≤ 500
ALogP
3.24
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)CCC[C@@](C)(O)c1ccc(C=O)cc1O
InChIKey:
JWXYCQVWHPFPKM-OAHLLOKOSA-N
InChI:
InChI=1S/C15H22O3/c1-11(2)5-4-8-15(3,18)13-7-6-12(10-16)9-14(13)17/h6-7,9-11,17-18H,4-5,8H2,1-3H3/t15-/m1/s1
Calculated Properties
ALogP:
3.239 lipophilicity
TPSA:
57.53 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
6
Ring Count:
1
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.5333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006474
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.