| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ILEKUDINOL C
ID: ALA524136
Max Phase: Preclinical
Molecular Formula: C30H50O3
Molecular Weight: 458.73
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 3Beta, 24,28-Trihydroxylupane
Synonyms from Alternative Forms(1):
Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
Standard InChI: InChI=1S/C30H50O3/c1-19(2)20-9-14-30(18-32)16-15-28(5)21(25(20)30)7-8-23-26(3)12-11-24(33)27(4,17-31)22(26)10-13-29(23,28)6/h20-25,31-33H,1,7-18H2,2-6H3/t20-,21+,22+,23+,24-,25+,26-,27+,28+,29+,30+/m0/s1
Standard InChI Key: PHMKDBZGQWXPAZ-NVHRJAPLSA-N
Associated Targets(Human)
A549 127892 Activities
SK-OV-3 52876 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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SK-MEL-2 46422 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HCT-15 51914 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Acyl coenzyme A:cholesterol acyltransferase 1 2344 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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BV-2 3710 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: 458.73 | Molecular Weight (Monoisotopic): 458.3760 | AlogP: 5.97 | #Rotatable Bonds: 3 |
| 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: 4.89 | CX LogD: 4.89 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.46 | Np Likeness Score: 3.09 |
References
| 1. Nishimura K, Fukuda T, Miyase T, Noguchi H, Chen XM.. (1999) Activity-guided isolation of triterpenoid acyl CoA cholesteryl acyl transferase (ACAT) inhibitors from Ilex kudincha., 62 (7): [PMID:10425145] [10.1021/np990019j] |
| 2. Kim CS, Subedi L, Oh J, Kim SY, Choi SU, Lee KR.. (2017) Bioactive Triterpenoids from the Twigs of Chaenomeles sinensis., 80 (4): [PMID:28358502] [10.1021/acs.jnatprod.7b00111] |
Source
Source(1):