ID: ALA2047219
Chembl Id: CHEMBL2047219
PubChem CID: 9986341
Max Phase: Preclinical
Molecular Formula: C36H58O8
Molecular Weight: 618.85
Molecule Type: Small molecule
Associated Items:
Synonyms: Vitalboside A | Vitalboside A|SCHEMBL3003182|CHEMBL2047219|CHEBI:182952|BDBM50235147|C22130|(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Canonical SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Standard InChI: InChI=1S/C36H58O8/c1-31(2)14-16-36(30(41)42)17-15-34(6)20(21(36)18-31)8-9-24-33(5)12-11-25(32(3,4)23(33)10-13-35(24,34)7)44-29-28(40)27(39)26(38)22(19-37)43-29/h8,21-29,37-40H,9-19H2,1-7H3,(H,41,42)/t21-,22+,23-,24+,25-,26+,27-,28+,29-,33-,34+,35+,36-/m0/s1
Standard InChI Key: ZNFRITHWVZXJRK-YHFBEQRYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Molecular Weight: 618.85 | Molecular Weight (Monoisotopic): 618.4132 | AlogP: 5.06 | #Rotatable Bonds: 4 |
| Polar Surface Area: 136.68 | Molecular Species: ACID | HBA: 7 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.74 | CX Basic pKa: ┄ | CX LogP: 4.82 | CX LogD: 2.22 |
| Aromatic Rings: ┄ | Heavy Atoms: 44 | QED Weighted: 0.22 | Np Likeness Score: 3.17 |
| 1. Kakuta K, Baba M, Ito S, Kinoshita K, Koyama K, Takahashi K.. (2012) New triterpenoid saponins from cacti and anti-type I allergy activity of saponins from cactus., 22 (14): [PMID:22704889] [10.1016/j.bmcl.2012.05.058] |
| 2. Wang WW, Xu SH, Zhao YZ, Zhang C, Zhang YY, Yu BY, Zhang J.. (2017) Microbial hydroxylation and glycosylation of pentacyclic triterpenes as inhibitors on tissue factor procoagulant activity., 27 (4): [PMID:28109788] [10.1016/j.bmcl.2016.12.066] |
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