| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
OCOTEINE
ID: ALA443099
Max Phase: Preclinical
Molecular Formula: C21H23NO5
Molecular Weight: 369.42
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Ocoteine
Synonyms from Alternative Forms(1):
Canonical SMILES: COc1cc2c(cc1OC)-c1c3c(c(OC)c4c1[C@H](C2)N(C)CC4)OCO3
Standard InChI: InChI=1S/C21H23NO5/c1-22-6-5-12-17-14(22)7-11-8-15(23-2)16(24-3)9-13(11)18(17)20-21(19(12)25-4)27-10-26-20/h8-9,14H,5-7,10H2,1-4H3/t14-/m0/s1
Standard InChI Key: XEZKWYLHAOYOCL-AWEZNQCLSA-N
Associated Targets(Human)
KB 17409 Activities
Sclerostin 23 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Entamoeba histolytica 2676 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 369.42 | Molecular Weight (Monoisotopic): 369.1576 | AlogP: 3.19 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.39 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.69 | CX LogP: 2.85 | CX LogD: 2.77 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.83 | Np Likeness Score: 1.50 |
References
| 1. Wright CW, Marshall SJ, Russell PF, Anderson MM, Phillipson JD, Kirby GC, Warhurst DC, Schiff PL.. (2000) In vitro antiplasmodial, antiamoebic, and cytotoxic activities of some monomeric isoquinoline alkaloids., 63 (12): [PMID:11141105] [10.1021/np000144r] |
| 2. Chang FR, Chao YC, Teng CM, Wu YC.. (1998) Chemical constituents from Cassytha filiformis II., 61 (7): [PMID:9677264] [10.1021/np970348g] |
| 3. Ramirez-Galicia G, Martinez-Pacheco H, Garduno-Juarez R, Deeb O. (2012) Exploring QSAR of antiamoebic agents of isolated natural products by MLR, ANN, and RTO, 21 (9): [10.1007/s00044-011-9767-1] |
| 4. (2014) Boldine derivatives for promoting bone growth, |
Source
Source(2):