ID: ALA4515360
Chembl Id: CHEMBL4515360
PubChem CID: 155539786
Max Phase: Preclinical
Molecular Formula: C28H36O15
Molecular Weight: 612.58
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@@H]3OC=C[C@@]4(O)[C@H](O)C[C@](C)(OC(C)=O)[C@@H]34)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O
Standard InChI: InChI=1S/C28H36O15/c1-13(29)43-27(2)11-18(30)28(36)7-8-39-26(24(27)28)42-25-23(35)22(34)21(33)17(41-25)12-40-19(31)6-5-14-9-15(37-3)20(32)16(10-14)38-4/h5-10,17-18,21-26,30,32-36H,11-12H2,1-4H3/b6-5+/t17-,18-,21-,22+,23-,24-,25+,26+,27+,28-/m1/s1
Standard InChI Key: HHWLRTMWEFHAJB-GTOZSZNGSA-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: 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 612.58 | Molecular Weight (Monoisotopic): 612.2054 | AlogP: -0.91 | #Rotatable Bonds: 9 |
| Polar Surface Area: 220.13 | Molecular Species: NEUTRAL | HBA: 15 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.29 | CX Basic pKa: ┄ | CX LogP: -1.15 | CX LogD: -1.15 |
| Aromatic Rings: 1 | Heavy Atoms: 43 | QED Weighted: 0.15 | Np Likeness Score: 2.30 |
| 1. Luo G, Ye Q, Du B, Wang F, Zhang GL, Luo Y.. (2016) Iridoid Glucosides and Diterpenoids from Caryopteris glutinosa., 79 (4): [PMID:26900877] [10.1021/acs.jnatprod.5b00946] |
Source(1):
