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ID: ALA2088122
Max Phase: Preclinical
Molecular Formula: C27H46O5
Molecular Weight: 450.66
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): (23R,24S)-Chiograsterol A
Synonyms from Alternative Forms(1):
Canonical SMILES: CC(C)[C@H](O)[C@H](O)C[C@@H](C)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C27H46O5/c1-14(2)25(32)23(31)10-15(3)24-22(30)13-19-17-12-21(29)20-11-16(28)6-8-26(20,4)18(17)7-9-27(19,24)5/h14-20,22-25,28,30-32H,6-13H2,1-5H3/t15-,16+,17-,18+,19+,20-,22+,23-,24+,25+,26-,27+/m1/s1
Standard InChI Key: PBANUTGLRFPOSU-GTTOANGYSA-N
Associated Targets(Human)
MM96L 154 Activities
K562 73714 Activities
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HT-29 80576 Activities
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HeLa 62764 Activities
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MCF7 126967 Activities
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NFF 353 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 450.66 | Molecular Weight (Monoisotopic): 450.3345 | AlogP: 3.56 | #Rotatable Bonds: 5 |
| Polar Surface Area: 97.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.76 | CX Basic pKa: | CX LogP: 2.90 | CX LogD: 2.90 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.51 | Np Likeness Score: 2.69 |
References
| 1. Challinor VL, Stuthe JM, Parsons PG, Lambert LK, Lehmann RP, Kitching W, De Voss JJ.. (2012) Structure and bioactivity of steroidal saponins isolated from the roots of Chamaelirium luteum (false unicorn)., 75 (8): [PMID:22880631] [10.1021/np300393y] |
Source
Source(1):