| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4441556
Max Phase: Preclinical
Molecular Formula: C35H30O11
Molecular Weight: 626.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2Oc3cc(OC)cc(O)c3C(=O)C2c2c(OC)cc(O)c3c(=O)cc(-c4ccc(OC)c(OC)c4)oc23)cc1
Standard InChI: InChI=1S/C35H30O11/c1-40-19-9-6-17(7-10-19)34-32(33(39)30-21(36)13-20(41-2)14-28(30)46-34)31-27(44-5)16-23(38)29-22(37)15-25(45-35(29)31)18-8-11-24(42-3)26(12-18)43-4/h6-16,32,34,36,38H,1-5H3
Standard InChI Key: BZEKKSSYFMPCCF-UHFFFAOYSA-N
Associated Targets(Human)
Trypsin 2137 Activities
Associated Targets(non-human)
Papain 844 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Cruzipain 33337 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 626.61 | Molecular Weight (Monoisotopic): 626.1788 | AlogP: 6.01 | #Rotatable Bonds: 8 |
| Polar Surface Area: 143.12 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 2 |
| #RO5 Violations: 3 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 7.31 | CX Basic pKa: | CX LogP: 5.67 | CX LogD: 5.31 |
| Aromatic Rings: 5 | Heavy Atoms: 46 | QED Weighted: 0.21 | Np Likeness Score: 1.26 |
References
| 1. Ren Y, de Blanco EJC, Fuchs JR, Soejarto DD, Burdette JE, Swanson SM, Kinghorn AD.. (2019) Potential Anticancer Agents Characterized from Selected Tropical Plants., 82 (3): [PMID:30830783] [10.1021/acs.jnatprod.9b00018] |
Source
Source(1):