SCS-C003698
1-(1H-indol-3-yl)-5-methylhexane-2,3-diol
Pathway: Alkaloids
Superclass: Tryptophan alkaloids
Class: Simple indole alkaloids
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
Axinella sp.
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Axinellida
Family
Axinellidae
Genus
Axinella
Species
NA
Sanya
DOI:
10.1080/10286020903367136
· Journal of Asian Natural Products Research
Drug-likeness (Lipinski Ro5)
Molecular Weight
247.3 Da
Threshold ≤ 500
ALogP
2.48
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H21NO2
Molecular Weight:
247.3380 Da
SMILES:
CC(C)CC(O)C(O)Cc1c[nH]c2ccccc12
InChIKey:
QQWTVPKEKBASGJ-UHFFFAOYSA-N
InChI:
InChI=1S/C15H21NO2/c1-10(2)7-14(17)15(18)8-11-9-16-13-6-4-3-5-12(11)13/h3-6,9-10,14-18H,7-8H2,1-2H3
Calculated Properties
ALogP:
2.478 lipophilicity
TPSA:
56.25 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
2
Rotatable Bonds:
5
Ring Count:
2
(2 aromatic)
Chiral Centers:
2
Fsp³:
0.4667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003698
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Tryptophan alkaloids
NPClassifier Class:
Simple indole alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.