ID: ALA4550704
Chembl Id: CHEMBL4550704
Cas Number: 88109-95-9
PubChem CID: 5488795
Max Phase: Preclinical
Molecular Formula: C21H20O9
Molecular Weight: 416.38
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C21H20O9/c1-9-18(25)19(26)20(27)21(28-9)29-12-6-13(23)17-14(24)8-15(30-16(17)7-12)10-2-4-11(22)5-3-10/h2-9,18-23,25-27H,1H3/t9-,18-,19+,20+,21-/m0/s1
Standard InChI Key: DCURCHSUQXPCGS-NNTGZONMSA-N
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| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 416.38 | Molecular Weight (Monoisotopic): 416.1107 | AlogP: 1.08 | #Rotatable Bonds: 3 |
| Polar Surface Area: 149.82 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.30 | CX Basic pKa: ┄ | CX LogP: 1.49 | CX LogD: 1.12 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.42 | Np Likeness Score: 1.93 |
| 1. Sugimoto S, Yamano Y, Desoukey SY, Katakawa K, Wanas AS, Otsuka H, Matsunami K.. (2019) Isolation of Sesquiterpene-Amino Acid Conjugates, Onopornoids A-D, and a Flavonoid Glucoside from Onopordum alexandrinum., 82 (6): [PMID:31199638] [10.1021/acs.jnatprod.8b00948] |
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