SCS-C005021
13-N-demethyl-methylpendolmycin
Pathway: Alkaloids
Superclass: Tryptophan alkaloids
Class: Simple indole 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
Marinactinospora thermotolerans
(NA)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Streptosporangiales
Family
Nocardiopsidaceae
Genus
Marinactinospora
Species
Marinactinospora thermotolerans
South China Sea
DOI:
10.1021/np200399t
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
369.5 Da
Threshold ≤ 500
ALogP
3.49
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C22H31N3O2
Molecular Weight:
369.5090 Da
SMILES:
C=CC(C)(C)c1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)C([C@@H](C)CC)N2
InChIKey:
RNSOUHHDODDYEH-MEFJIFBHSA-N
InChI:
InChI=1S/C22H31N3O2/c1-6-13(3)19-21(27)24-15(12-26)10-14-11-23-20-16(22(4,5)7-2)8-9-17(25-19)18(14)20/h7-9,11,13,15,19,23,25-26H,2,6,10,12H2,1,3-5H3,(H,24,27)/t13-,15-,19?/m0/s1
Calculated Properties
ALogP:
3.491 lipophilicity
TPSA:
77.15 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
3
Rotatable Bonds:
5
Ring Count:
3
(2 aromatic)
Chiral Centers:
3
Fsp³:
0.5000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005021
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.