ID: ALA3896908
Chembl Id: CHEMBL3896908
PubChem CID: 134133937
Max Phase: Preclinical
Molecular Formula: C28H34O10
Molecular Weight: 530.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)OC[C@@]12[C@@H](OC(C)=O)CC[C@@H](C)[C@]13OC(C)(C)[C@H](C(=O)[C@H]2OC(=O)c1ccccc1)[C@H]3OC(C)=O
Standard InChI: InChI=1S/C28H34O10/c1-15-12-13-20(35-17(3)30)27(14-34-16(2)29)24(37-25(33)19-10-8-7-9-11-19)22(32)21-23(36-18(4)31)28(15,27)38-26(21,5)6/h7-11,15,20-21,23-24H,12-14H2,1-6H3/t15-,20+,21-,23-,24-,27+,28-/m1/s1
Standard InChI Key: QTNJSHMGSSFWDT-UZOCENSHSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| 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: 530.57 | Molecular Weight (Monoisotopic): 530.2152 | AlogP: 2.80 | #Rotatable Bonds: 6 |
| Polar Surface Area: 131.50 | Molecular Species: NEUTRAL | HBA: 10 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.79 | CX LogD: 2.79 |
| Aromatic Rings: 1 | Heavy Atoms: 38 | QED Weighted: 0.40 | Np Likeness Score: 2.24 |
| 1. Wibowo M, Levrier C, Sadowski MC, Nelson CC, Wang Q, Holst J, Healy PC, Hofmann A, Davis RA.. (2016) Bioactive Dihydro-β-agarofuran Sesquiterpenoids from the Australian Rainforest Plant Maytenus bilocularis., 79 (5): [PMID:27120798] [10.1021/acs.jnatprod.6b00190] |
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