| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA443179
Max Phase: Preclinical
Molecular Formula: C42H66O14
Molecular Weight: 794.98
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
Standard InChI: InChI=1S/C42H66O14/c1-19-10-15-41(36(49)50)16-17-42(37(51)52)22(27(41)20(19)2)8-9-25-39(6)13-12-26(38(4,5)24(39)11-14-40(25,42)7)55-35-32(48)33(28(44)21(3)53-35)56-34-31(47)30(46)29(45)23(18-43)54-34/h8,19-21,23-35,43-48H,9-18H2,1-7H3,(H,49,50)(H,51,52)/t19-,20+,21-,23-,24+,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,39+,40-,41+,42-/m1/s1
Standard InChI Key: BZXXSUZFEIFGEX-LCSOEGAZSA-N
Associated Targets(non-human)
Vesicular stomatitis Indiana virus 190 Activities
Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
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: 794.98 | Molecular Weight (Monoisotopic): 794.4453 | AlogP: 2.83 | #Rotatable Bonds: 7 |
| Polar Surface Area: 232.90 | Molecular Species: ACID | HBA: 12 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.19 | CX Basic pKa: | CX LogP: 3.28 | CX LogD: -2.30 |
| Aromatic Rings: 0 | Heavy Atoms: 56 | QED Weighted: 0.14 | Np Likeness Score: 2.69 |
References
| 1. Aquino R, De Feo V, De Simone F, Pizza C, Cirino G.. (1991) Plant metabolites. New compounds and anti-inflammatory activity of Uncaria tomentosa., 54 (2): [PMID:1919590] [10.1021/np50074a016] |
| 2. Aquino R, De Simone F, Pizza C, Conti C, Stein ML.. (1989) Plant metabolites. Structure and in vitro antiviral activity of quinovic acid glycosides from Uncaria tomentosa and Guettarda platypoda., 52 (4): [PMID:2553871] [10.1021/np50064a002] |
Source
Source(1):