SCS-C000338
sinulariapeptide B
Pathway: Amino acids and Peptides
Superclass: Small peptides
Class: Dipeptides
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
Simplicillium sp.
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Cordycipitaceae
Genus
Simplicillium
Species
NA
South China Sea
DOI:
10.1016/j.phytochem.2018.06.014
· Phytochemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
524.7 Da
Threshold ≤ 500
ALogP
3.30
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C29H40N4O5
Molecular Weight:
524.7000 Da
SMILES:
CC[C@@H](C)[C@H](N)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)Nc1ccccc1C(=O)O)[C@H](C)CC
InChIKey:
ZFPYFFGAVOIWOP-KHBKAIFKSA-N
InChI:
InChI=1S/C29H40N4O5/c1-6-18(3)24(30)28(36)33(5)23(17-20-13-9-8-10-14-20)26(34)32-25(19(4)7-2)27(35)31-22-16-12-11-15-21(22)29(37)38/h8-16,18-19,23-25H,6-7,17,30H2,1-5H3,(H,31,35)(H,32,34)(H,37,38)/t18-,19-,23-,24+,25+/m1/s1
Calculated Properties
ALogP:
3.297 lipophilicity
TPSA:
141.83 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
5
Rotatable Bonds:
13
Ring Count:
2
(2 aromatic)
Chiral Centers:
5
Fsp³:
0.4483 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000338
NPClassifier Pathway:
Amino acids and Peptides
NPClassifier Superclass:
Small peptides
NPClassifier Class:
Dipeptides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.