SCS-C001207
sclerotide D
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
695.7 Da
Threshold ≤ 500
ALogP
0.08
Threshold ≤ 5
H-Bond Donors
9
Threshold ≤ 5
H-Bond Acceptors
8
Threshold ≤ 10
2 violations (MW, HBD) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C36H37N7O8
Molecular Weight:
695.7000 Da
SMILES:
C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC(=O)c2ccccc2NC(=O)/C(=C/c2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O
InChIKey:
GIZYEEOXTIVTPJ-ASTPTSDSSA-N
InChI:
InChI=1S/C36H37N7O8/c1-20-31(46)42-29(18-44)35(50)41-28(16-22-17-37-25-13-7-5-11-23(22)25)34(49)39-26-14-8-6-12-24(26)32(47)43-30(19-45)36(51)40-27(33(48)38-20)15-21-9-3-2-4-10-21/h2-14,16-17,20,27,29-30,37,44-45H,15,18-19H2,1H3,(H,38,48)(H,39,49)(H,40,51)(H,41,50)(H,42,46)(H,43,47)/b28-16-/t20-,27-,29-,30+/m0/s1
Calculated Properties
ALogP:
0.077 lipophilicity
TPSA:
230.85 Ų polar surface area
H-Bond Donors:
9
H-Bond Acceptors:
8
Rotatable Bonds:
5
Ring Count:
5
(4 aromatic)
Chiral Centers:
4
Fsp³:
0.2222 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001207
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.