SCS-C002867
7-O-methylvariecolortide A
Pathway: Alkaloids | Amino acids and Peptides
Superclass: Peptide alkaloids
Class: Other indole diketopiperazine alkaloids
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
Aspergillus ruber
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus ruber
Hainan Island
DOI:
10.1177/1934578x1000501014
· Natural Product Communications
Drug-likeness (Lipinski Ro5)
Molecular Weight
671.8 Da
Threshold ≤ 500
ALogP
6.22
Threshold ≤ 5
H-Bond Donors
5
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C40H37N3O7
Molecular Weight:
671.7500 Da
SMILES:
C=CC(C)(C)c1[nH]c2ccc(CC=C(C)C)cc2c1/C=C1\NC(=O)C2(C=C3c4cc(O)cc(OC)c4C(=O)c4c(O)cc(C)c(c43)O2)NC1=O
InChIKey:
RCXDGFXCCONJTH-QRQIAZFYSA-N
InChI:
InChI=1S/C40H37N3O7/c1-8-39(5,6)36-25(23-14-21(10-9-19(2)3)11-12-27(23)41-36)17-28-37(47)43-40(38(48)42-28)18-26-24-15-22(44)16-30(49-7)31(24)34(46)33-29(45)13-20(4)35(50-40)32(26)33/h8-9,11-18,41,44-45H,1,10H2,2-7H3,(H,42,48)(H,43,47)/b28-17-
Calculated Properties
ALogP:
6.220 lipophilicity
TPSA:
149.98 Ų polar surface area
H-Bond Donors:
5
H-Bond Acceptors:
7
Rotatable Bonds:
6
Ring Count:
7
(4 aromatic)
Chiral Centers:
1
Fsp³:
0.2250 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002867
NPClassifier Pathway:
Alkaloids
Amino acids and Peptides
NPClassifier Superclass:
Peptide alkaloids
NPClassifier Class:
Other indole diketopiperazine alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.