SCS-C002911
stylissatin 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
Stylissa massa
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Axinellida
Family
Axinellidae
Genus
Stylissa
Species
Stylissa massa
Hainan Island
DOI:
10.1016/j.tetlet.2016.08.024
· Tetrahedron Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
779.9 Da
Threshold ≤ 500
ALogP
0.42
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C40H57N7O9
Molecular Weight:
779.9360 Da
SMILES:
COC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey:
CCIQCGDYVLLUOX-SKPPGDDKSA-N
InChI:
InChI=1S/C40H57N7O9/c1-23(2)20-28-38(53)46-18-10-15-30(46)40(55)47-19-11-16-31(47)39(54)45-17-9-14-29(45)36(51)42-27(22-32(48)56-5)34(49)41-26(21-25-12-7-6-8-13-25)35(50)44-33(24(3)4)37(52)43-28/h6-8,12-13,23-24,26-31,33H,9-11,14-22H2,1-5H3,(H,41,49)(H,42,51)(H,43,52)(H,44,50)/t26-,27-,28-,29-,30-,31-,33-/m0/s1
Calculated Properties
ALogP:
0.420 lipophilicity
TPSA:
203.63 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
9
Rotatable Bonds:
7
Ring Count:
5
(1 aromatic)
Chiral Centers:
7
Fsp³:
0.6500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002911
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.