| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA463266
Max Phase: Preclinical
Molecular Formula: C30H48O3
Molecular Weight: 456.71
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 3-Epikatonic Acid
Synonyms from Alternative Forms(1):
Canonical SMILES: CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
Standard InChI: InChI=1S/C30H48O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,26+,27+,28-,29+,30+/m0/s1
Standard InChI Key: JZFSMVXQUWRSIW-FWXFQHTDSA-N
Associated Targets(Human)
MCF7 126967 Activities
Associated Targets(non-human)
P388/S 109 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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P388 20296 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: 456.71 | Molecular Weight (Monoisotopic): 456.3603 | AlogP: 7.23 | #Rotatable Bonds: 1 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.62 | CX Basic pKa: | CX LogP: 6.59 | CX LogD: 3.88 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.41 | Np Likeness Score: 3.22 |
References
| 1. Tanaka T, Koyano T, Kowithayakorn T, Fujimoto H, Okuyama E, Hayashi M, Komiyama K, Ishibashi M.. (2001) New multiflorane-type triterpenoid acids from Sandoricum indicum., 64 (9): [PMID:11575968] [10.1021/np010196w] |
| 2. Van le TK, Hung TM, Thuong PT, Ngoc TM, Kim JC, Jang HS, Cai XF, Oh SR, Min BS, Woo MH, Choi JS, Lee HK, Bea K.. (2009) Oleanane-type triterpenoids from Aceriphyllum rossii and their cytotoxic activity., 72 (8): [PMID:19618898] [10.1021/np900273z] |
Source
Source(1):