ID: ALA507387
Chembl Id: CHEMBL507387
PubChem CID: 13834145
Max Phase: Preclinical
Molecular Formula: C41H28O26
Molecular Weight: 936.65
Molecule Type: Small molecule
Associated Items:
Synonyms: Casuarinin | Casuarinin|CHEMBL507387|SCHEMBL868365|BDBM50250998|[(10R,11R)-10-[(14R,15S,19R)-2,3,4,7,8,9,19-Heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate
Canonical SMILES: O=C(O[C@@H]1COC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)O[C@H]1[C@@H]1OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c(O)c3c2C(=O)O[C@H]1[C@@H]3O)c1cc(O)c(O)c(O)c1
Standard InChI: InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42-57H,6H2/t16-,32-,34-,35+,36+/m1/s1
Standard InChI Key: MMQXBTULXAEKQE-LVFBLPLOSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 936.65 | Molecular Weight (Monoisotopic): 936.0869 | AlogP: 1.34 | #Rotatable Bonds: 3 |
| Polar Surface Area: 455.18 | Molecular Species: NEUTRAL | HBA: 26 | HBD: 16 |
| #RO5 Violations: 3 | HBA (Lipinski): 26 | HBD (Lipinski): 16 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 6.83 | CX Basic pKa: ┄ | CX LogP: 2.55 | CX LogD: 1.66 |
| Aromatic Rings: 5 | Heavy Atoms: 67 | QED Weighted: 0.07 | Np Likeness Score: 1.06 |
| 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] |
| 2. Kashiwada Y, Nonaka G, Nishioka I, Chang JJ, Lee KH.. (1992) Antitumor agents, 129. Tannins and related compounds as selective cytotoxic agents., 55 (8): [PMID:1431932] [10.1021/np50086a002] |
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