ID: ALA5287257
Max Phase: Preclinical
Molecular Formula: C44H64O18
Molecular Weight: 880.98
Associated Items:
Canonical SMILES: CC(=O)O[C@@H]1C[C@](C)(C(=O)O)C[C@H]2C3=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]12C
Standard InChI: InChI=1S/C44H64O18/c1-18(45)58-24-17-40(4,38(56)57)16-20-19-15-21(46)33-42(6)11-10-23(39(2,3)22(42)9-12-44(33,8)43(19,7)14-13-41(20,24)5)59-37-32(28(50)27(49)31(61-37)35(54)55)62-36-29(51)25(47)26(48)30(60-36)34(52)53/h15,20,22-33,36-37,47-51H,9-14,16-17H2,1-8H3,(H,52,53)(H,54,55)(H,56,57)/t20-,22-,23-,24+,25-,26-,27-,28-,29+,30-,31-,32+,33+,36-,37+,40+,41+,42-,43+,44+/m0/s1
Standard InChI Key: OBFDSOYVKVRFGY-AZFCQWTHSA-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: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 880.98 | Molecular Weight (Monoisotopic): 880.4093 | AlogP: 1.79 | #Rotatable Bonds: 8 |
| Polar Surface Area: 293.34 | Molecular Species: ACID | HBA: 15 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 2.95 | CX Basic pKa: ┄ | CX LogP: 2.34 | CX LogD: -7.48 |
| Aromatic Rings: ┄ | Heavy Atoms: 62 | QED Weighted: 0.13 | Np Likeness Score: 2.46 |
| 1. Xu GB, Xiao YH, Zhang QY, Zhou M, Liao SG.. (2018) Hepatoprotective natural triterpenoids., 145 [PMID:29353722] [10.1016/j.ejmech.2018.01.011] |
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