SCS-C007509
3-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-1H-indol-2-one
Pathway: Alkaloids
Superclass: Tryptophan alkaloids
Class: Simple indole alkaloids | Simple oxindole alkaloids
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
Colletotrichum tropicale SCSIO 41022, endophytic from Kandelia candel
(NA)
Original source name: Colletotrichum tropicale (strain SCSIO 41022, endophytic from Kandelia candel)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Glomerellales
Family
Glomerellaceae
Genus
Colletotrichum
Species
Colletotrichum tropicale
South China Sea
DOI:
10.1002/cbdv.201900040
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
292.3 Da
Threshold ≤ 500
ALogP
2.59
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:
C18H16N2O2
Molecular Weight:
292.3380 Da
SMILES:
O=C1Nc2ccccc2C1(CO)Cc1c[nH]c2ccccc12
InChIKey:
NPHIJTQMZHUKKX-UHFFFAOYSA-N
InChI:
InChI=1S/C18H16N2O2/c21-11-18(14-6-2-4-8-16(14)20-17(18)22)9-12-10-19-15-7-3-1-5-13(12)15/h1-8,10,19,21H,9,11H2,(H,20,22)
Calculated Properties
ALogP:
2.593 lipophilicity
TPSA:
65.12 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
2
Rotatable Bonds:
3
Ring Count:
4
(3 aromatic)
Chiral Centers:
1
Fsp³:
0.1667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007509
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Tryptophan alkaloids
NPClassifier Class:
Simple indole alkaloids
Simple oxindole alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.