SCS-C008179
methylpendolmycin
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
Marinactinospora thermotolerans SCSIO 00652
(NA)
Original source name: Marinactinospora thermotolerans SCSIO 00652 | M. thermotolerans SCSIO 00652
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Streptosporangiales
Family
Nocardiopsidaceae
Genus
Marinactinospora
Species
Marinactinospora thermotolerans
South China Sea
DOI:
10.1021/acssynbio.2c00362
· ACS Synthetic Biology
Drug-likeness (Lipinski Ro5)
Molecular Weight
383.5 Da
Threshold ≤ 500
ALogP
3.52
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C23H33N3O2
Molecular Weight:
383.5360 Da
SMILES:
C=CC(C)(C)c1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@H]([C@@H](C)CC)N2C
InChIKey:
DALRIICDQKRRFF-HTZUNMPGSA-N
InChI:
InChI=1S/C23H33N3O2/c1-7-14(3)21-22(28)25-16(13-27)11-15-12-24-20-17(23(4,5)8-2)9-10-18(19(15)20)26(21)6/h8-10,12,14,16,21,24,27H,2,7,11,13H2,1,3-6H3,(H,25,28)/t14-,16-,21-/m0/s1
Calculated Properties
ALogP:
3.516 lipophilicity
TPSA:
68.36 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
3
Rotatable Bonds:
5
Ring Count:
3
(2 aromatic)
Chiral Centers:
3
Fsp³:
0.5217 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008179
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.