ID: ALA399970
Chembl Id: CHEMBL399970
Cas Number: 948038-38-8
PubChem CID: 23656476
Max Phase: Preclinical
Molecular Formula: C25H32O11
Molecular Weight: 508.52
Molecule Type: Small molecule
Associated Items:
Synonyms: Bruceine J | bruceine J|948038-38-8|CHEMBL399970|HY-N10899|CS-0637466|(1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylic acid
Canonical SMILES: CC1=C(O)C(=O)C[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C(=O)O)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](OC(=O)CC(C)C)[C@@H]45
Standard InChI: InChI=1S/C25H32O11/c1-9(2)5-14(27)36-17-19-24-8-34-25(19,22(32)33)20(30)16(29)18(24)23(4)7-12(26)15(28)10(3)11(23)6-13(24)35-21(17)31/h9,11,13,16-20,28-30H,5-8H2,1-4H3,(H,32,33)/t11-,13+,16+,17+,18+,19+,20-,23-,24+,25-/m0/s1
Standard InChI Key: COWHTTGEYSMEQL-IELPQYESSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 508.52 | Molecular Weight (Monoisotopic): 508.1945 | AlogP: 0.51 | #Rotatable Bonds: 4 |
| Polar Surface Area: 176.89 | Molecular Species: ACID | HBA: 10 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.48 | CX Basic pKa: ┄ | CX LogP: -0.10 | CX LogD: -3.50 |
| Aromatic Rings: ┄ | Heavy Atoms: 36 | QED Weighted: 0.39 | Np Likeness Score: 3.51 |
| 1. Subeki, Matsuura H, Takahashi K, Nabeta K, Yamasaki M, Maede Y, Katakura K.. (2007) Screening of Indonesian medicinal plant extracts for antibabesial activity and isolation of new quassinoids from Brucea javanica., 70 (10): [PMID:17896817] [10.1021/np070236h] |
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