| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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KARACOLINE
ID: ALA2112847
Max Phase: Preclinical
Molecular Formula: C22H35NO4
Molecular Weight: 377.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1C[C@]2(C)CC[C@H](O)[C@@]34C5C[C@@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6O)[C@@H](CC23)C14
Standard InChI: InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12?,13+,14+,15?,16+,17?,18+,19?,20+,21+,22-/m1/s1
Standard InChI Key: HKQZUYOVMYOFIT-DAKPKMGASA-N
Associated Targets(Human)
A549 127892 Activities
DU-145 51482 Activities
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KB 17409 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
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Tribolium castaneum 596 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: 377.53 | Molecular Weight (Monoisotopic): 377.2566 | AlogP: 1.25 | #Rotatable Bonds: 2 |
| Polar Surface Area: 73.16 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.89 | CX Basic pKa: 9.84 | CX LogP: -0.28 | CX LogD: -2.68 |
| Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.68 | Np Likeness Score: 3.76 |
References
| 1. Liu ZL, Cao J, Zhang HM, Lin LL, Liu HJ, Du SS, Zhou L, Deng ZW.. (2011) Feeding deterrents from Aconitum episcopale roots against the red flour beetle, Tribolium castaneum., 59 (8): [PMID:21417277] [10.1021/jf104879h] |
| 2. Wada K, Ohkoshi E, Zhao Y, Goto M, Morris-Natschke SL, Lee KH.. (2015) Evaluation of Aconitum diterpenoid alkaloids as antiproliferative agents., 25 (7): [PMID:25770782] [10.1016/j.bmcl.2015.02.018] |
Source
Source(1):