SCS-C007950
strepantibin D
Pathway: Shikimates and Phenylpropanoids
Superclass: Terphenyls
Class: p-Terphenyls
Glycoside
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
Talaromyces sp. SCSIO 41412
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Trichocomaceae
Genus
Talaromyces
Species
NA
South China Sea
DOI:
10.1021/acs.jnatprod.4c00422
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
454.5 Da
Threshold ≤ 500
ALogP
1.91
Threshold ≤ 5
H-Bond Donors
5
Threshold ≤ 5
H-Bond Acceptors
8
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C25H26O8
Molecular Weight:
454.4750 Da
SMILES:
COc1cc(-c2ccccc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1-c1ccccc1
InChIKey:
WDSDGOGILPOQEE-DNWJDABFSA-N
InChI:
InChI=1S/C25H26O8/c1-31-17-12-16(14-8-4-2-5-9-14)24(21(28)19(17)15-10-6-3-7-11-15)33-25-23(30)22(29)20(27)18(13-26)32-25/h2-12,18,20,22-23,25-30H,13H2,1H3/t18-,20-,22+,23-,25+/m1/s1
Calculated Properties
ALogP:
1.913 lipophilicity
TPSA:
128.84 Ų polar surface area
H-Bond Donors:
5
H-Bond Acceptors:
8
Rotatable Bonds:
6
Ring Count:
4
(3 aromatic)
Chiral Centers:
5
Fsp³:
0.2800 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007950
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Terphenyls
NPClassifier Class:
p-Terphenyls
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.