SCS-C005694
15G256ε
Pathway: Amino acids and Peptides | Polyketides
Superclass: Oligopeptides
Class: Cyclic peptides | Depsipeptides | Lipopeptides
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
Halorosellinia oceanica
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Xylariales
Family
Xylariaceae
Genus
Halorosellinia
Species
Halorosellinia oceanica
Shenzhen
DOI:
10.7164/antibiotics.51.303
· The Journal of Antibiotics
Drug-likeness (Lipinski Ro5)
Molecular Weight
642.8 Da
Threshold ≤ 500
ALogP
2.61
Threshold ≤ 5
H-Bond Donors
6
Threshold ≤ 5
H-Bond Acceptors
8
Threshold ≤ 10
2 violations (MW, HBD) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C33H46N4O9
Molecular Weight:
642.7500 Da
SMILES:
CCCCCCCC[C@@H](C)[C@@H]1OC(=O)[C@H](CO)NC(=O)[C@@H](C(=O)c2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H]1C
InChIKey:
VNRAPWIEXZLTKI-AAVMDFERSA-N
InChI:
InChI=1S/C33H46N4O9/c1-4-5-6-7-8-9-12-19(2)29-20(3)30(42)35-24(15-16-26(39)40)31(43)37-27(32(44)36-25(18-38)33(45)46-29)28(41)22-17-34-23-14-11-10-13-21(22)23/h10-11,13-14,17,19-20,24-25,27,29,34,38H,4-9,12,15-16,18H2,1-3H3,(H,35,42)(H,36,44)(H,37,43)(H,39,40)/t19-,20+,24-,25+,27-,29+/m1/s1
Calculated Properties
ALogP:
2.610 lipophilicity
TPSA:
203.99 Ų polar surface area
H-Bond Donors:
6
H-Bond Acceptors:
8
Rotatable Bonds:
14
Ring Count:
3
(2 aromatic)
Chiral Centers:
6
Fsp³:
0.5758 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005694
NPClassifier Pathway:
Amino acids and Peptides
Polyketides
NPClassifier Superclass:
Oligopeptides
NPClassifier Class:
Cyclic peptides
Depsipeptides
Lipopeptides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.