| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA172477
Max Phase: Preclinical
Molecular Formula: C40H56O2
Molecular Weight: 568.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C[C@@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C
Standard InChI: InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-,37+/m1/s1
Standard InChI Key: KBPHJBAIARWVSC-IRHPOQNPSA-N
Associated Targets(non-human)
Rumex acetosa 57 Activities
Capsicum 9 Activities
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Anethum graveolens 3 Activities
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Prunus domestica 6 Activities
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Rubus 6 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
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: 568.89 | Molecular Weight (Monoisotopic): 568.4280 | AlogP: 10.40 | #Rotatable Bonds: 10 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 8.55 | CX LogD: 8.55 |
| Aromatic Rings: 0 | Heavy Atoms: 42 | QED Weighted: 0.20 | Np Likeness Score: 2.11 |
References
| 1. Deli J, Molnár P, Osz E, Tóth G, Zsila F.. (2004) Epimerisation of lutein to 3'-epilutein in processed foods., 14 (4): [PMID:15012995] [10.1016/j.bmcl.2003.12.012] |
Source
Source(1):