ID: ALA518475
Chembl Id: CHEMBL518475
Cas Number: 638-96-0
PubChem CID: 12306155
Max Phase: Preclinical
Molecular Formula: C30H48O
Molecular Weight: 424.71
Molecule Type: Small molecule
Associated Items:
Synonyms: alpha-amyrenone | alpha-Amyrenone|alfa-Amyrenone|638-96-0|UNII-XLL7MH4OJO|XLL7MH4OJO|Urs-12-en-3-one|CHEMBL518475|(4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one|.alpha.-Amirone|.alpha.-Amyrone|.alpha.-Amirenone|.alpha.-Amyrenone|3-Oxours-12-ene|3-Ketours-12-ene|SCHEMBL18821195|EX-A6941|BDBM50531261|AKOS040734610|Q27293894
Canonical SMILES: C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
Standard InChI: InChI=1S/C30H48O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-23,25H,10-18H2,1-8H3/t19-,20+,22+,23-,25+,27-,28+,29-,30-/m1/s1
Standard InChI Key: DIFWJJFSELKWGA-IPQOMUISSA-N
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 424.71 | Molecular Weight (Monoisotopic): 424.3705 | AlogP: 8.23 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 17.07 | Molecular Species: NEUTRAL | HBA: 1 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 7.95 | CX LogD: 7.95 |
| Aromatic Rings: ┄ | Heavy Atoms: 31 | QED Weighted: 0.36 | Np Likeness Score: 3.26 |
| 1. Hata K, Hori K, Takahashi S.. (2002) Differentiation- and apoptosis-inducing activities by pentacyclic triterpenes on a mouse melanoma cell line., 65 (5): [PMID:12027734] [10.1021/np0104673] |
| 2. Vo NNQ, Nomura Y, Muranaka T, Fukushima EO.. (2019) Structure-Activity Relationships of Pentacyclic Triterpenoids as Inhibitors of Cyclooxygenase and Lipoxygenase Enzymes., 82 (12): [PMID:31774676] [10.1021/acs.jnatprod.9b00538] |
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