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ID: ALA4449005
Max Phase: Preclinical
Molecular Formula: C31H40O6
Molecular Weight: 508.66
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C#CCOC(=O)/C(C)=C(C)\C=C\[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@@]21C
Standard InChI: InChI=1S/C31H40O6/c1-7-17-36-27(33)19(3)18(2)12-16-29(5,34)22-11-10-20-24-21(13-15-28(20,22)4)30(6)23(32)9-8-14-31(30,35)26-25(24)37-26/h1,8-9,12,16,20-22,24-26,34-35H,10-11,13-15,17H2,2-6H3/b16-12+,19-18-/t20-,21-,22-,24-,25-,26-,28-,29-,30-,31-/m0/s1
Standard InChI Key: JFLUZYGWFMERKP-FVVHYIIPSA-N
Associated Targets(Human)
Sarcoplasmic/endoplasmic reticulum calcium ATPase 2 53 Activities
Voltage-dependent anion-selective channel protein 2 5 Activities
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Reticulon-4 9 Activities
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Cytochrome b5 type B 5 Activities
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Cytoskeleton-associated protein 4 7 Activities
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Microsomal glutathione S-transferase 3 13 Activities
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Minor histocompatibility antigen H13 4 Activities
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Mitochondrial import receptor subunit TOM40 homolog 4 Activities
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Glutathione transferase omega 1 164 Activities
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Mitochondrial carrier homolog 2 4 Activities
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Glucocorticoid receptor 14987 Activities
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Cytochrome P450 24A1 161 Activities
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Voltage-dependent anion-selective channel protein 3 4 Activities
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Prostaglandin E synthase 2 329 Activities
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Histidyl-tRNA synthetase 5 Activities
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SH-SY5Y 11521 Activities
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Trifunctional enzyme subunit beta, mitochondrial 1 Activities
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Heme oxygenase 2 250 Activities
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Niemann-Pick C1 protein 18985 Activities
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G patch domain-containing protein 8 1 Activities
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Antigen peptide transporter 1 1 Activities
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Mitochondrial antiviral-signaling protein 2 Activities
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Ubiquitin carboxyl-terminal hydrolase 5 172 Activities
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Neutral cholesterol ester hydrolase 1 158 Activities
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Ubiquitin carboxyl-terminal hydrolase 10 5 Activities
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von Willebrand factor 34 Activities
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Carnitine O-palmitoyltransferase 1, liver isoform 507 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 508.66 | Molecular Weight (Monoisotopic): 508.2825 | AlogP: 3.91 | #Rotatable Bonds: 5 |
| Polar Surface Area: 96.36 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.12 | CX Basic pKa: | CX LogP: 4.28 | CX LogD: 4.28 |
| Aromatic Rings: 0 | Heavy Atoms: 37 | QED Weighted: 0.19 | Np Likeness Score: 2.53 |
References
| 1. Crane EA, Heydenreuter W, Beck KR, Strajhar P, Vomacka J, Smiesko M, Mons E, Barth L, Neuburger M, Vedani A, Odermatt A, Sieber SA, Gademann K.. (2019) Profiling withanolide A for therapeutic targets in neurodegenerative diseases., 27 (12): [PMID:30929949] [10.1016/j.bmc.2019.03.022] |
Source
Source(1):