SCS-C006274
variecolortide B
Pathway: Alkaloids | Amino acids and Peptides
Superclass: Peptide alkaloids
Class: Indole diketopiperazine alkaloids (L-Trp, L-Ala)
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 sp. SCSIO 41407
(coral-derived fungus)
Original source name: Aspergillus sp. SCSIO41407
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
South China Sea
DOI:
10.3390/molecules26164851
· Molecules
Drug-likeness (Lipinski Ro5)
Molecular Weight
603.6 Da
Threshold ≤ 500
ALogP
4.71
Threshold ≤ 5
H-Bond Donors
5
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C35H29N3O7
Molecular Weight:
603.6310 Da
SMILES:
C=CC(C)(C)c1[nH]c2ccccc2c1/C=C1\NC(=O)C2(C=C3c4cc(O)cc(OC)c4C(=O)c4c(O)cc(C)c(c43)O2)NC1=O
InChIKey:
IYXYNNPNDDFRPB-UCQKPKSFSA-N
InChI:
InChI=1S/C35H29N3O7/c1-6-34(3,4)31-20(18-9-7-8-10-22(18)36-31)14-23-32(42)38-35(33(43)37-23)15-21-19-12-17(39)13-25(44-5)26(19)29(41)28-24(40)11-16(2)30(45-35)27(21)28/h6-15,36,39-40H,1H2,2-5H3,(H,37,43)(H,38,42)/b23-14-
Calculated Properties
ALogP:
4.712 lipophilicity
TPSA:
149.98 Ų polar surface area
H-Bond Donors:
5
H-Bond Acceptors:
7
Rotatable Bonds:
4
Ring Count:
7
(4 aromatic)
Chiral Centers:
1
Fsp³:
0.1714 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006274
NPClassifier Pathway:
Alkaloids
Amino acids and Peptides
NPClassifier Superclass:
Peptide alkaloids
NPClassifier Class:
Indole diketopiperazine alkaloids (L-Trp, L-Ala)
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.