ID: ALA526693
Chembl Id: CHEMBL526693
PubChem CID: 16170028
Max Phase: Preclinical
Molecular Formula: C82H60O52
Molecular Weight: 1877.33
Molecule Type: Small molecule
Associated Items:
Synonyms: Phyllyraeoidin | phyllyraeoidin|CHEMBL526693|BDBM50251000
Canonical SMILES: O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1Oc1cc2c(c(O)c1O)-c1c(cc(O)c(O)c1O)C(=O)O[C@H]1[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](OC(=O)c3cc(O)c(O)c(O)c3)O[C@@H]1COC2=O)c1cc(O)c(O)c(O)c1
Standard InChI: InChI=1S/C82H60O52/c83-30-1-20(2-31(84)51(30)99)71(112)122-18-47-66(68(130-73(114)22-5-34(87)53(101)35(88)6-22)70(132-75(116)24-9-38(91)55(103)39(92)10-24)81(125-47)133-76(117)25-11-40(93)56(104)41(94)12-25)128-80(121)29-16-45(98)59(107)63(111)64(29)124-46-17-28-50(62(110)60(46)108)49-27(15-44(97)58(106)61(49)109)79(120)127-65-48(19-123-78(28)119)126-82(134-77(118)26-13-42(95)57(105)43(96)14-26)69(131-74(115)23-7-36(89)54(102)37(90)8-23)67(65)129-72(113)21-3-32(85)52(100)33(86)4-21/h1-17,47-48,65-70,81-111H,18-19H2/t47-,48-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1
Standard InChI Key: JINKDBDMNDOXQD-GUGUHVDASA-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: 1877.33 | Molecular Weight (Monoisotopic): 1876.2051 | 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. Abe I, Kashiwagi Y, Noguchi H, Tanaka T, Ikeshiro Y, Kashiwada Y.. (2001) Ellagitannins and hexahydroxydiphenoyl esters as inhibitors of vertebrate squalene epoxidase., 64 (8): [PMID:11520216] [10.1021/np010100y] |
Source(1):
