| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3785230
Max Phase: Preclinical
Molecular Formula: C26H30O9
Molecular Weight: 486.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC/C=C/C=C/[C@@]1(C)OC([C@H]2[C@@H](C)C(=O)c3cc(OC)c(O)c(O)c3[C@@]2(C)O)=C(C(=O)OC)C1=O
Standard InChI: InChI=1S/C26H30O9/c1-7-8-9-10-11-25(3)23(30)16(24(31)34-6)22(35-25)17-13(2)19(27)14-12-15(33-5)20(28)21(29)18(14)26(17,4)32/h8-13,17,28-29,32H,7H2,1-6H3/b9-8+,11-10+/t13-,17-,25-,26+/m1/s1
Standard InChI Key: UOGPFNCTDONNAC-NFZKFCKVSA-N
Associated Targets(Human)
SMAD3 Tchem Mothers against decapentaplegic homolog 2/homolog 3 (10 Activities)
Associated Targets(non-human)
Smad2 Mothers against decapentaplegic homolog 2/homolog 3 (2 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 486.52 | Molecular Weight (Monoisotopic): 486.1890 | AlogP: 3.07 | #Rotatable Bonds: 6 |
| Polar Surface Area: 139.59 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.37 | CX Basic pKa: | CX LogP: 3.10 | CX LogD: 3.06 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.24 | Np Likeness Score: 1.73 |
References
| 1. Wang WG, Li A, Yan BC, Niu SB, Tang JW, Li XN, Du X, Challis GL, Che Y, Sun HD, Pu JX.. (2016) LC-MS-Guided Isolation of Penicilfuranone A: A New Antifibrotic Furancarboxylic Acid from the Plant Endophytic Fungus Penicillium sp. sh18., 79 (1): [PMID:26677752] [10.1021/acs.jnatprod.5b00814] |
Source
Source(1):