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HYACINTHACINE B3
ID: ALA524631
Max Phase: Preclinical
Molecular Formula: C9H17NO4
Molecular Weight: 203.24
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Hyacinthacine B3
Synonyms from Alternative Forms(1):
Canonical SMILES: C[C@@H]1C[C@@H](O)[C@@H]2[C@H](O)[C@H](O)[C@@H](CO)N21
Standard InChI: InChI=1S/C9H17NO4/c1-4-2-6(12)7-9(14)8(13)5(3-11)10(4)7/h4-9,11-14H,2-3H2,1H3/t4-,5-,6-,7-,8-,9+/m1/s1
Standard InChI Key: PIBHCJDPQRCONN-MVEQLIQHSA-N
Associated Targets(non-human)
Lactase-glycosylceramidase 87 Activities
Alpha-L-fucosidase 1 358 Activities
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Beta-galactosidase 500 Activities
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Beta-glucosidase A 127 Activities
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Acidic alpha-glucosidase 551 Activities
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Oligo-1,6-glucosidase 218 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: 203.24 | Molecular Weight (Monoisotopic): 203.1158 | AlogP: -2.09 | #Rotatable Bonds: 1 |
| Polar Surface Area: 84.16 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.15 | CX Basic pKa: 9.01 | CX LogP: -2.14 | CX LogD: -3.76 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.39 | Np Likeness Score: 2.41 |
References
| 1. Yamashita T, Yasuda K, Kizu H, Kameda Y, Watson AA, Nash RJ, Fleet GW, Asano N.. (2002) New polyhydroxylated pyrrolidine, piperidine, and pyrrolizidine alkaloids from Scilla sibirica., 65 (12): [PMID:12502331] [10.1021/np020296h] |
Source
Source(1):