SCS-C005487
fusarihexin B
Pathway: Amino acids and Peptides | Polyketides
Superclass: Oligopeptides
Class: Cyclic peptides | Depsipeptides
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
Fusarium sp.
(marine fungus #2489)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Nectriaceae
Genus
Fusarium
Species
NA
Leizhou Peninsula
DOI:
10.1055/a-0647-7048
· Planta Medica
Drug-likeness (Lipinski Ro5)
Molecular Weight
687.8 Da
Threshold ≤ 500
ALogP
2.24
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C38H49N5O7
Molecular Weight:
687.8380 Da
SMILES:
CC(C)C[C@@H]1OC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey:
JUHAMXWDBZKYKG-YBEDAUBBSA-N
InChI:
InChI=1S/C38H49N5O7/c1-24(2)21-32-37(48)42-19-11-17-29(42)33(44)40-28(22-26-13-7-5-8-14-26)35(46)43-20-12-18-30(43)36(47)41(4)31(23-27-15-9-6-10-16-27)34(45)39-25(3)38(49)50-32/h5-10,13-16,24-25,28-32H,11-12,17-23H2,1-4H3,(H,39,45)(H,40,44)/t25-,28-,29-,30-,31-,32-/m0/s1
Calculated Properties
ALogP:
2.242 lipophilicity
TPSA:
145.43 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
7
Rotatable Bonds:
6
Ring Count:
5
(2 aromatic)
Chiral Centers:
6
Fsp³:
0.5263 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005487
NPClassifier Pathway:
Amino acids and Peptides
Polyketides
NPClassifier Superclass:
Oligopeptides
NPClassifier Class:
Cyclic peptides
Depsipeptides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.