SCS-C008178
pendolmycin
Pathway: Alkaloids
Superclass: Tryptophan 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 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
369.5 Da
Threshold ≤ 500
ALogP
3.13
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:
C22H31N3O2
Molecular Weight:
369.5090 Da
SMILES:
C=CC(C)(C)c1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C
InChIKey:
JPJWIAYMFHOJRY-YWZLYKJASA-N
InChI:
InChI=1S/C22H31N3O2/c1-7-22(4,5)16-8-9-17-18-14(11-23-19(16)18)10-15(12-26)24-21(27)20(13(2)3)25(17)6/h7-9,11,13,15,20,23,26H,1,10,12H2,2-6H3,(H,24,27)/t15-,20-/m0/s1
Calculated Properties
ALogP:
3.126 lipophilicity
TPSA:
68.36 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
3
Rotatable Bonds:
4
Ring Count:
3
(2 aromatic)
Chiral Centers:
2
Fsp³:
0.5000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008178
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Tryptophan alkaloids
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.