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TAONDIOL
ID: ALA491985
Max Phase: Preclinical
Molecular Formula: C27H40O3
Molecular Weight: 412.61
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): taondiol
Synonyms from Alternative Forms(1):
Canonical SMILES: Cc1cc(O)cc2c1O[C@@]1(C)CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@@H]1C2
Standard InChI: InChI=1S/C27H40O3/c1-16-13-18(28)14-17-15-21-26(5)10-7-19-24(2,3)22(29)9-11-25(19,4)20(26)8-12-27(21,6)30-23(16)17/h13-14,19-22,28-29H,7-12,15H2,1-6H3/t19-,20+,21-,22-,25-,26+,27-/m0/s1
Standard InChI Key: LRMHPGVONLYGQD-JQGWRLNDSA-N
Associated Targets(Human)
Tyrosine-protein kinase LCK 9212 Activities
Associated Targets(non-human)
Priestia megaterium 1154 Activities
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Escherichia coli 133304 Activities
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Aspergillus pseudoglaucus 84 Activities
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[Chlorella] fusca 158 Activities
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Human immunodeficiency virus type 1 reverse transcriptase 18245 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: 412.61 | Molecular Weight (Monoisotopic): 412.2977 | AlogP: 6.02 | #Rotatable Bonds: 0 |
| Polar Surface Area: 49.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.13 | CX Basic pKa: | CX LogP: 6.03 | CX LogD: 6.03 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.55 | Np Likeness Score: 2.44 |
References
| 1. Wessels M, König GM, Wright AD.. (1999) A new tyrosine kinase inhibitor from the marine brown alga Stypopodium zonale., 62 (6): [PMID:10395524] [10.1021/np990010h] |
Source
Source(1):