| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4174325
Max Phase: Preclinical
Molecular Formula: C89H62O56
Molecular Weight: 2027.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(Oc4c(C(=O)O[C@@H]5O[C@@H]6COC(=O)c7cc(O)c(O)c(O)c7-c7c(cc(Oc8c(C(=O)O)cc(O)c(O)c8O)c(O)c7O)C(=O)O[C@H]6[C@H](OC(=O)c6cc(O)c(O)c(O)c6)[C@H]5OC(=O)c5cc(O)c(O)c(O)c5)cc(O)c(O)c4O)c(O)c3O)C(=O)[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
Standard InChI: InChI=1S/C89H62O56/c90-30-1-19(2-31(91)54(30)105)79(124)140-74-52-46(137-88(144-83(128)23-9-38(98)58(109)39(99)10-23)76(74)142-81(126)21-5-34(94)56(107)35(95)6-21)17-133-84(129)25-11-40(100)59(110)65(116)49(25)48-24(53(52)104)15-44(63(114)67(48)118)136-72-29(14-43(103)62(113)70(72)121)87(132)145-89-77(143-82(127)22-7-36(96)57(108)37(97)8-22)75(141-80(125)20-3-32(92)55(106)33(93)4-20)73-47(138-89)18-134-85(130)26-12-41(101)60(111)66(117)50(26)51-27(86(131)139-73)16-45(64(115)68(51)119)135-71-28(78(122)123)13-42(102)61(112)69(71)120/h1-16,46-47,52,73-77,88-103,105-121H,17-18H2,(H,122,123)/t46-,47-,52+,73-,74+,75+,76-,77-,88+,89+/m1/s1
Standard InChI Key: CGGIDNHTNYWEBP-XKMQQPDDSA-N
Associated Targets(non-human)
Serum albumin 1163 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 2027.42 | Molecular Weight (Monoisotopic): 2026.2004 | 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: |
References
| 1. Shimozu Y, Kuroda T, Tsuchiya T, Hatano T.. (2017) Structures and Antibacterial Properties of Isorugosins H-J, Oligomeric Ellagitannins from Liquidambar formosana with Characteristic Bridging Groups between Sugar Moieties., 80 (10): [PMID:29019685] [10.1021/acs.jnatprod.7b00496] |
Source
Source(1):