| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5290636
Max Phase: Preclinical
Molecular Formula: C20H18O4
Molecular Weight: 322.36
Associated Items:
Representations
Canonical SMILES: CC1(C)C=Cc2c(ccc3c2OC2c4ccc(O)cc4OCC32)O1
Standard InChI: InChI=1S/C20H18O4/c1-20(2)8-7-14-16(24-20)6-5-12-15-10-22-17-9-11(21)3-4-13(17)19(15)23-18(12)14/h3-9,15,19,21H,10H2,1-2H3
Standard InChI Key: LWTDZKXXJRRKDG-UHFFFAOYSA-N
Associated Targets(Human)
Maltase-glucoamylase 654 Activities
Acetyl-CoA acetyltransferase, mitochondrial 21 Activities
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Acyl coenzyme A:cholesterol acyltransferase 2 288 Activities
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 322.36 | Molecular Weight (Monoisotopic): 322.1205 | AlogP: 4.19 | #Rotatable Bonds: 0 |
| Polar Surface Area: 47.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.42 | CX Basic pKa: | CX LogP: 3.57 | CX LogD: 3.56 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.79 | Np Likeness Score: 2.95 |
References
| 1. Selvam C, Jordan BC, Prakash S, Mutisya D, Thilagavathi R.. (2017) Pterocarpan scaffold: A natural lead molecule with diverse pharmacological properties., 128 [PMID:28189086] [10.1016/j.ejmech.2017.01.023] |
Source
Source(1):