ID: ALA455627
Chembl Id: CHEMBL455627
Cas Number: 87420-14-2
PubChem CID: 159088
Max Phase: Preclinical
Molecular Formula: C15H22O4
Molecular Weight: 266.34
Molecule Type: Small molecule
Associated Items:
Synonyms: Mukaadial | Mukaadial|87420-14-2|CHEBI:7016|CHEMBL455627|(1S,4S,4aS,8aS)-1,4-dihydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalene-1,2-dicarbaldehyde|C09702|AC1L4L6L|DTXSID401007548|1,2-Naphthalenedicarboxaldehyde, 1,4,4a,5,6,7,8,8a-octahydro-1,4-dihydroxy-5,5,8a-trimethyl-, (1S,4S,4aS,8aS)-|Q27107403|1,4-Dihydroxy-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalene-1,2-dicarbaldehyde
Canonical SMILES: CC1(C)CCC[C@@]2(C)[C@H]1[C@@H](O)C=C(C=O)[C@]2(O)C=O
Standard InChI: InChI=1S/C15H22O4/c1-13(2)5-4-6-14(3)12(13)11(18)7-10(8-16)15(14,19)9-17/h7-9,11-12,18-19H,4-6H2,1-3H3/t11-,12-,14-,15+/m0/s1
Standard InChI Key: AMHCJQBKGMEAAJ-NZBPQXDJSA-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 266.34 | Molecular Weight (Monoisotopic): 266.1518 | AlogP: 1.25 | #Rotatable Bonds: 2 |
| Polar Surface Area: 74.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.05 | CX Basic pKa: ┄ | CX LogP: 0.79 | CX LogD: 0.79 |
| Aromatic Rings: ┄ | Heavy Atoms: 19 | QED Weighted: 0.74 | Np Likeness Score: 3.33 |
| 1. Taniguchi M, Kubo I.. (1993) Ethnobotanical drug discovery based on medicine men's trials in the African savanna: screening of east African plants for antimicrobial activity II., 56 (9): [PMID:8254349] [10.1021/np50099a012] |
| 2. Treyvaud Amiguet V, Petit P, Ta CA, Nuñez R, Sánchez-Vindas P, Alvarez LP, Smith ML, Arnason JT, Durst T.. (2006) Phytochemistry and antifungal properties of the newly discovered tree Pleodendron costaricense., 69 (7): [PMID:16872133] [10.1021/np0504863] |
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