SCS-C006052
dimeric dinactin
Pathway: Polyketides
Superclass: Polyethers
Class: Macrotetrolides
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
Streptomyces globisporus SCSIO LCY30
(NA)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Kitasatosporales
Family
Streptomycetaceae
Genus
Streptomyces
Species
Streptomyces globisporus
South China Sea
DOI:
10.3390/md22010021
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
382.5 Da
Threshold ≤ 500
ALogP
3.40
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C21H34O6
Molecular Weight:
382.4970 Da
SMILES:
CCC1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O1
InChIKey:
VLXJANUFVJNWKB-MRNUZHPASA-N
InChI:
InChI=1S/C21H34O6/c1-5-15-11-17-7-9-18(26-17)13(3)20(22)24-12(2)10-16-6-8-19(25-16)14(4)21(23)27-15/h12-19H,5-11H2,1-4H3/t12-,13-,14+,15?,16-,17+,18-,19+/m0/s1
Calculated Properties
ALogP:
3.401 lipophilicity
TPSA:
71.06 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
6
Rotatable Bonds:
1
Ring Count:
3
(0 aromatic)
Chiral Centers:
8
Fsp³:
0.9048 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006052
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Polyethers
NPClassifier Class:
Macrotetrolides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.