ID: ALA3113338
PubChem CID: 76335838
Max Phase: Preclinical
Molecular Formula: C36H32O16
Molecular Weight: 720.64
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@H]1[C@H](C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O)[C@H](c2ccc(O)c(O)c2)[C@H]1c1ccc(O)c(O)c1
Standard InChI: InChI=1S/C36H32O16/c37-19-5-1-15(9-23(19)41)11-27(33(45)46)51-35(49)31-29(17-3-7-21(39)25(43)13-17)30(18-4-8-22(40)26(44)14-18)32(31)36(50)52-28(34(47)48)12-16-2-6-20(38)24(42)10-16/h1-10,13-14,27-32,37-44H,11-12H2,(H,45,46)(H,47,48)/t27-,28-,29-,30-,31-,32-/m1/s1
Standard InChI Key: SUYLTDFWHNXGDX-DFPPRZEMSA-N
Molfile:
RDKit 2D
52 56 0 0 0 0 0 0 0 0999 V2000
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M END| 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: 720.64 | Molecular Weight (Monoisotopic): 720.1690 | AlogP: 2.92 | #Rotatable Bonds: 12 |
| Polar Surface Area: 289.04 | Molecular Species: ACID | HBA: 14 | HBD: 10 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 2.81 | CX Basic pKa: ┄ | CX LogP: 4.33 | CX LogD: -2.60 |
| Aromatic Rings: 4 | Heavy Atoms: 52 | QED Weighted: 0.07 | Np Likeness Score: 0.53 |
| 1. Chen YS, Yu HM, Shie JJ, Cheng TJ, Wu CY, Fang JM, Wong CH.. (2014) Chemical constituents of Plectranthus amboinicus and the synthetic analogs possessing anti-inflammatory activity., 22 (5): [PMID:24491635] [10.1016/j.bmc.2014.01.009] |
Source(1):