| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA500600
Max Phase: Preclinical
Molecular Formula: C44H68O18
Molecular Weight: 885.01
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Schidigera-Saponin B1
Synonyms from Alternative Forms(1):
Canonical SMILES: C=C1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C
Standard InChI: InChI=1S/C44H68O18/c1-18-7-10-44(56-16-18)19(2)30-26(62-44)12-24-22-6-5-20-11-21(8-9-42(20,3)23(22)13-29(48)43(24,30)4)57-41-38(61-40-36(54)34(52)32(50)27(14-45)58-40)37(33(51)28(15-46)59-41)60-39-35(53)31(49)25(47)17-55-39/h19-28,30-41,45-47,49-54H,1,5-17H2,2-4H3/t19-,20+,21-,22+,23-,24-,25+,26-,27+,28+,30-,31-,32+,33+,34-,35+,36+,37-,38+,39-,40-,41+,42-,43+,44+/m0/s1
Standard InChI Key: CIJLYOWWFYEYAN-GJQMHBBFSA-N
Associated Targets(non-human)
Saccharomyces cerevisiae 19171 Activities
Candida albicans 78123 Activities
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Wickerhamomyces anomalus 305 Activities
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Yamadazyma nakazawae 14 Activities
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Debaryomyces hansenii 127 Activities
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Hanseniaspora uvarum 28 Activities
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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: 885.01 | Molecular Weight (Monoisotopic): 884.4406 | AlogP: -1.00 | #Rotatable Bonds: 8 |
| Polar Surface Area: 272.98 | Molecular Species: NEUTRAL | HBA: 18 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.90 | CX Basic pKa: | CX LogP: -0.29 | CX LogD: -0.29 |
| Aromatic Rings: 0 | Heavy Atoms: 62 | QED Weighted: 0.10 | Np Likeness Score: 2.54 |
References
| 1. Miyakoshi M, Tamura Y, Masuda H, Mizutani K, Tanaka O, Ikeda T, Ohtani K, Kasai R, Yamasaki K.. (2000) Antiyeast steroidal saponins from Yucca schidigera (Mohave yucca), a new anti-food-deteriorating agent., 63 (3): [PMID:10757713] [10.1021/np9904354] |
Source
Source(1):