SCS-C001206
sclerotide C
Pathway: Amino acids and Peptides
Superclass: Oligopeptides
Class: Cyclic peptides
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Aspergillus sclerotiorum SCSIO 41031
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus sclerotiorum
Beibu Gulf
DOI:
10.3390/md19120701
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
809.8 Da
Threshold ≤ 500
ALogP
0.88
Threshold ≤ 5
H-Bond Donors
9
Threshold ≤ 5
H-Bond Acceptors
10
Threshold ≤ 10
2 violations (MW, HBD) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C41H43N7O11
Molecular Weight:
809.8000 Da
SMILES:
C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](COC(=O)CCC(=O)O)NC(=O)c2ccccc2NC(=O)/C(=C/c2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey:
NSNBQLBYKPTWTI-GSOGFABQSA-N
InChI:
InChI=1S/C41H43N7O11/c1-22-36(53)48-35(23(2)49)41(58)46-31(19-25-20-42-28-14-8-6-12-26(25)28)39(56)44-29-15-9-7-13-27(29)37(54)47-32(21-59-34(52)17-16-33(50)51)40(57)45-30(38(55)43-22)18-24-10-4-3-5-11-24/h3-15,19-20,22-23,30,32,35,42,49H,16-18,21H2,1-2H3,(H,43,55)(H,44,56)(H,45,57)(H,46,58)(H,47,54)(H,48,53)(H,50,51)/b31-19-/t22-,23+,30-,32+,35-/m0/s1
Calculated Properties
ALogP:
0.881 lipophilicity
TPSA:
274.22 Ų polar surface area
H-Bond Donors:
9
H-Bond Acceptors:
10
Rotatable Bonds:
9
Ring Count:
5
(4 aromatic)
Chiral Centers:
5
Fsp³:
0.2683 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001206
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.