SCS-C004911
thalassospiramide H3
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
Fodinicurvata sp.
(NA)
Kingdom
Pseudomonadati
Phylum
Pseudomonadota
Class
Alphaproteobacteria
Order
Rhodospirillales
Family
Rhodovibrionaceae
Genus
Fodinicurvata
Species
NA
South China Sea
DOI:
10.1074/jbc.m116.756858
· J. Biol. Chem
Drug-likeness (Lipinski Ro5)
Molecular Weight
827.0 Da
Threshold ≤ 500
ALogP
2.18
Threshold ≤ 5
H-Bond Donors
7
Threshold ≤ 5
H-Bond Acceptors
10
Threshold ≤ 10
2 violations (MW, HBD) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C43H66N6O10
Molecular Weight:
827.0330 Da
SMILES:
CCCCCC/C=C\CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]1/C=C/C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)OC1)C(C)C)C(C)C
InChIKey:
CFDXIEHWCOWVFS-RUPISFMVSA-N
InChI:
InChI=1S/C43H66N6O10/c1-9-10-11-12-13-14-15-16-34(52)45-32(24-50)39(54)47-37(27(4)5)41(56)48-36(26(2)3)40(55)44-30-19-22-35(53)46-38(28(6)7)42(57)49(8)33(43(58)59-25-30)23-29-17-20-31(51)21-18-29/h14-15,17-22,26-28,30,32-33,36-38,50-51H,9-13,16,23-25H2,1-8H3,(H,44,55)(H,45,52)(H,46,53)(H,47,54)(H,48,56)/b15-14-,22-19+/t30-,32+,33+,36+,37+,38+/m1/s1
Calculated Properties
ALogP:
2.176 lipophilicity
TPSA:
232.57 Ų polar surface area
H-Bond Donors:
7
H-Bond Acceptors:
10
Rotatable Bonds:
20
Ring Count:
2
(1 aromatic)
Chiral Centers:
6
Fsp³:
0.6047 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004911
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.