SCS-C006121
ascomindone B
Pathway: Polyketides
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
600.6 Da
Threshold ≤ 500
ALogP
5.58
Threshold ≤ 5
H-Bond Donors
5
Threshold ≤ 5
H-Bond Acceptors
11
Threshold ≤ 10
3 violations (MW, ALogP, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C33H28O11
Molecular Weight:
600.5760 Da
SMILES:
COC(=O)c1c(O)cc(C)cc1Oc1c(O)cc(OC)cc1C1=C(c2c(O)cc(C)cc2O)c2c(O)cc(OC)cc2C1=O
InChIKey:
FXCYXHPDCWKIKI-UHFFFAOYSA-N
InChI:
InChI=1S/C33H28O11/c1-14-6-20(34)28(21(35)7-14)30-26-18(10-16(41-3)12-23(26)37)31(39)27(30)19-11-17(42-4)13-24(38)32(19)44-25-9-15(2)8-22(36)29(25)33(40)43-5/h6-13,34-38H,1-5H3
Calculated Properties
ALogP:
5.583 lipophilicity
TPSA:
172.21 Ų polar surface area
H-Bond Donors:
5
H-Bond Acceptors:
11
Rotatable Bonds:
7
Ring Count:
5
(4 aromatic)
Chiral Centers:
0
Fsp³:
0.1515 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006121
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 |