SCS-C001095
colletotric B
Pathway: Polyketides
Superclass: Aromatic polyketides
Class: Depsides
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
Phoma sp.
(fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Pleosporales
Family
Didymellaceae
Genus
Phoma
Species
NA
Beibu Gulf
DOI:
10.1016/j.fitote.2019.104369
· Fitoterapia
Drug-likeness (Lipinski Ro5)
Molecular Weight
538.5 Da
Threshold ≤ 500
ALogP
4.89
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
10
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C29H30O10
Molecular Weight:
538.5000 Da
SMILES:
COC(=O)c1c(O)cc(OC(=O)c2c(C)c(OC)c(C)c(OC(=O)c3c(C)cc(O)cc3O)c2C)c(C)c1C
InChIKey:
FNAYBWNVXASWIF-UHFFFAOYSA-N
InChI:
InChI=1S/C29H30O10/c1-12-9-18(30)10-19(31)22(12)28(34)39-26-16(5)23(15(4)25(36-7)17(26)6)29(35)38-21-11-20(32)24(27(33)37-8)14(3)13(21)2/h9-11,30-32H,1-8H3
Calculated Properties
ALogP:
4.888 lipophilicity
TPSA:
148.82 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
10
Rotatable Bonds:
6
Ring Count:
3
(3 aromatic)
Chiral Centers:
0
Fsp³:
0.2759 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001095
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Aromatic polyketides
NPClassifier Class:
Depsides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Antimicrobial | — | microbes | 1.7–6.3 μg/mL | 10.1016/j.fitote.2019.104369 Fitoterapia |
| Enzyme inhibition | — | α-glucosidase | 36.2 μM | 10.1016/j.fitote.2019.104369 Fitoterapia |