ID: ALA514876
Chembl Id: CHEMBL514876
PubChem CID: 23424796
Max Phase: Preclinical
Molecular Formula: C22H30O4
Molecular Weight: 358.48
Molecule Type: Small molecule
Associated Items:
Synonyms: (+/-)-Spongiaquinone | Spongiaquinone|(+/-)-spongiaquinone|CHEMBL514876
Canonical SMILES: COC1=CC(=O)C(O)=C(/C=C2\[C@@H](C)CC[C@H]3C(C)(C)CCC[C@]23C)C1=O
Standard InChI: InChI=1S/C22H30O4/c1-13-7-8-18-21(2,3)9-6-10-22(18,4)15(13)11-14-19(24)16(23)12-17(26-5)20(14)25/h11-13,18,24H,6-10H2,1-5H3/b15-11+/t13-,18-,22+/m0/s1
Standard InChI Key: APGCGKNHDQBBQT-PSOPLJNKSA-N
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| Natural Product: No | 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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| Molecular Weight: 358.48 | Molecular Weight (Monoisotopic): 358.2144 | AlogP: 4.67 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.36 | CX Basic pKa: ┄ | CX LogP: 4.31 | CX LogD: 3.23 |
| Aromatic Rings: ┄ | Heavy Atoms: 26 | QED Weighted: 0.73 | Np Likeness Score: 2.42 |
| 1. Laube T, Bernet A, Dahse HM, Jacobsen ID, Seifert K.. (2009) Synthesis and pharmacological activities of some sesquiterpene quinones and hydroquinones., 17 (4): [PMID:19188072] [10.1016/j.bmc.2009.01.028] |
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