SCS-C006124
ascomfuran B
Pathway: Polyketides
Superclass: Cyclic polyketides
Class: Phthalide derivatives
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
Drug-likeness (Lipinski Ro5)
Molecular Weight
302.3 Da
Threshold ≤ 500
ALogP
2.38
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H14O6
Molecular Weight:
302.2820 Da
SMILES:
COc1cc(O)c2c(c1)C(=O)OC2c1c(O)cc(C)cc1O
InChIKey:
RVLHRFJFFPBMEO-UHFFFAOYSA-N
InChI:
InChI=1S/C16H14O6/c1-7-3-10(17)14(11(18)4-7)15-13-9(16(20)22-15)5-8(21-2)6-12(13)19/h3-6,15,17-19H,1-2H3
Calculated Properties
ALogP:
2.380 lipophilicity
TPSA:
96.22 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
6
Rotatable Bonds:
2
Ring Count:
3
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.1875 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006124
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Cyclic polyketides
NPClassifier Class:
Phthalide derivatives
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 |
|---|---|---|---|---|
| Antioxidant | reducing power | ferric ion | compound 1-5 also showed potent activity in FRAP assay as shown in Fig. 8 | 10.1038/srep36609 Scientific Reports |