SCS-C002962
pullularin E chloro-derivative
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
Bionectria ochroleuca
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Bionectriaceae
Genus
Bionectria
Species
Bionectria ochroleuca
Hainan Island
DOI:
10.3390/md10051081
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
794.4 Da
Threshold ≤ 500
ALogP
3.66
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
8
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C42H56ClN5O8
Molecular Weight:
794.3900 Da
SMILES:
C=C(C)C(Cl)COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](C)NC(=O)[C@@H]3CCCN3C(=O)C(Cc3ccccc3)OC(=O)[C@H](C)N(C)C2=O)cc1
InChIKey:
SZYOCGIGPJCRMS-ZQHAJLHQSA-N
InChI:
InChI=1S/C42H56ClN5O8/c1-9-26(4)36-38(50)45-33(22-30-17-19-31(20-18-30)55-24-32(43)25(2)3)40(52)46(7)28(6)42(54)56-35(23-29-14-11-10-12-15-29)41(53)48-21-13-16-34(48)37(49)44-27(5)39(51)47(36)8/h10-12,14-15,17-20,26-28,32-36H,2,9,13,16,21-24H2,1,3-8H3,(H,44,49)(H,45,50)/t26-,27-,28-,32?,33-,34-,35?,36-/m0/s1
Calculated Properties
ALogP:
3.660 lipophilicity
TPSA:
154.66 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
8
Rotatable Bonds:
10
Ring Count:
4
(2 aromatic)
Chiral Centers:
8
Fsp³:
0.5238 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002962
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.