ID: ALA3890894
PubChem CID: 134137086
Max Phase: Preclinical
Molecular Formula: C63H70O27
Molecular Weight: 1259.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1C[C@@H](c2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)Oc2c1c(O)c([C@H](CCc1ccc(O)cc1)c1ccc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(O)c2[C@@H](CCc1ccc(O)cc1)c1ccc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C63H70O27/c64-23-43-49(73)54(78)57(81)61(88-43)85-40-20-31(69)12-16-33(40)35(14-5-26-1-8-29(67)9-2-26)46-52(76)47(36(15-6-27-3-10-30(68)11-4-27)34-17-13-32(70)21-41(34)86-62-58(82)55(79)50(74)44(24-65)89-62)60-48(53(46)77)38(72)22-39(84-60)28-7-18-37(71)42(19-28)87-63-59(83)56(80)51(75)45(25-66)90-63/h1-4,7-13,16-21,35-36,39,43-45,49-51,54-59,61-71,73-83H,5-6,14-15,22-25H2/t35-,36+,39+,43-,44-,45-,49-,50-,51-,54+,55+,56+,57-,58-,59-,61-,62-,63-/m1/s1
Standard InChI Key: CZQBTBNIQIVDFM-FZGRVUFLSA-N
Molfile:
RDKit 2D
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M END| 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: 1259.23 | Molecular Weight (Monoisotopic): 1258.4104 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 1. Campana PR, Coleman CM, Sousa LP, Teixeira MM, Ferreira D, Braga FC.. (2016) Mansoins C-F, Oligomeric Flavonoid Glucosides Isolated from Mansoa hirsuta Fruits with Potential Anti-inflammatory Activity., 79 (9): [PMID:27548746] [10.1021/acs.jnatprod.6b00390] |
Source(1):