SCS-C006122
ascomindone C
Pathway: Polyketides
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
Drug-likeness (Lipinski Ro5)
Molecular Weight
568.5 Da
Threshold ≤ 500
ALogP
5.62
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
10
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C32H24O10
Molecular Weight:
568.5340 Da
SMILES:
COc1cc2c(c(C3=C(c4c(O)cc(C)cc4O)c4c(O)cc(OC)cc4C3=O)c1)Oc1cc(C)cc(O)c1C(=O)O2
InChIKey:
UXBAMDSIAPBRIA-UHFFFAOYSA-N
InChI:
InChI=1S/C32H24O10/c1-13-5-19(33)27(20(34)6-13)29-25-17(9-15(39-3)11-22(25)36)30(37)26(29)18-10-16(40-4)12-24-31(18)41-23-8-14(2)7-21(35)28(23)32(38)42-24/h5-12,33-36H,1-4H3
Calculated Properties
ALogP:
5.623 lipophilicity
TPSA:
151.98 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
10
Rotatable Bonds:
4
Ring Count:
6
(4 aromatic)
Chiral Centers:
0
Fsp³:
0.1250 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006122
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
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 | scavenging | DPPH radical | — Structured numeric value is not available in this record; see the primary reference. | 10.1038/srep36609 Scientific Reports |
| Antioxidant | scavenging | hydroxyl radical | — Structured numeric value is not available in this record; see the primary reference. | 10.1038/srep36609 Scientific Reports |
| 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 |