| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Lepidozin A
ID: ALA5275854
Chembl Id: CHEMBL5275854
Max Phase: Preclinical
Molecular Formula: C30H50O3
Molecular Weight: 458.73
Associated Items:
Names and Identifiers
Canonical SMILES: CC(C)=CCC[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(O)CC3=CC[C@]12C
Standard InChI: InChI=1S/C30H50O3/c1-19(2)9-8-10-20(3)26-23(31)18-29(7)22-11-12-24-27(4,5)25(32)14-16-30(24,33)17-21(22)13-15-28(26,29)6/h9,13,20,22-26,31-33H,8,10-12,14-18H2,1-7H3/t20-,22-,23-,24+,25+,26+,28-,29+,30+/m1/s1
Standard InChI Key: PFKSGQRWBAYBLI-MRIAFQHWSA-N
Alternative Forms
Associated Targets(Human)
PC-3 (62116 Activities)
A549 (127892 Activities)
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NCI-H3255 (70 Activities)
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NCI-H446 (443 Activities)
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Molecule Features
| Natural Product: No | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 458.73 | Molecular Weight (Monoisotopic): 458.3760 | AlogP: 6.42 | #Rotatable Bonds: 4 |
| Polar Surface Area: 60.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.35 | CX LogD: 5.35 |
| Aromatic Rings: ┄ | Heavy Atoms: 33 | QED Weighted: 0.43 | Np Likeness Score: 3.46 |
References
| 1. Zhang CY, Chu ZJ, Zhou JC, Liu SG, Zhang JZ, Qian L, Lou HX.. (2021) Cytotoxic Activities of 9,10-seco-Cycloartane-Type Triterpenoids from the Chinese Liverwort Lepidozia reptans., 84 (12.0): [PMID:34797067] [10.1021/acs.jnatprod.1c00653] |
Source
Source(1):