SCS-C004888
cordyheptapeptide D
Pathway: Amino acids and Peptides
Superclass: Oligopeptides
Class: Cyclic peptides
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
Acremonium persicinum
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Bionectriaceae
Genus
Verruciconidia
Species
Verruciconidia persicina
South China Sea
DOI:
10.1021/np300152d
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
882.1 Da
Threshold ≤ 500
ALogP
2.40
Threshold ≤ 5
H-Bond Donors
5
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C48H63N7O9
Molecular Weight:
882.0720 Da
SMILES:
CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O
InChIKey:
TVUQOKHAWVQQCR-AWTCUSSHSA-N
InChI:
InChI=1S/C48H63N7O9/c1-29(2)24-36-45(61)54(7)40(27-33-17-21-35(57)22-18-33)48(64)55-23-11-14-38(55)47(63)52(5)28-41(58)49-37(25-31-12-9-8-10-13-31)46(62)53(6)39(26-32-15-19-34(56)20-16-32)43(59)51-42(30(3)4)44(60)50-36/h8-10,12-13,15-22,29-30,36-40,42,56-57H,11,14,23-28H2,1-7H3,(H,49,58)(H,50,60)(H,51,59)/t36-,37-,38-,39-,40+,42-/m0/s1
Calculated Properties
ALogP:
2.399 lipophilicity
TPSA:
209.00 Ų polar surface area
H-Bond Donors:
5
H-Bond Acceptors:
9
Rotatable Bonds:
9
Ring Count:
5
(3 aromatic)
Chiral Centers:
6
Fsp³:
0.4792 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004888
NPClassifier Pathway:
Amino acids and Peptides
NPClassifier Superclass:
Oligopeptides
NPClassifier Class:
Cyclic peptides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.