| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4649192
Max Phase: Preclinical
Molecular Formula: C29H34O8
Molecular Weight: 510.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@@]3(C)C=C(O)C(=O)C(C)(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]2(O)C1=O
Standard InChI: InChI=1S/C29H34O8/c1-7-27(5)15-19(37-24(33)17-11-9-8-10-12-17)22-28(6)14-18(31)23(32)26(3,4)20(28)13-21(36-16(2)30)29(22,35)25(27)34/h7-12,14,19-22,31,35H,1,13,15H2,2-6H3/t19-,20+,21-,22-,27+,28+,29+/m1/s1
Standard InChI Key: HXCKVTPYCFBNAQ-LGWYJBSXSA-N
Associated Targets(non-human)
J774.1 238 Activities
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 |
|---|
Properties
| Molecular Weight: 510.58 | Molecular Weight (Monoisotopic): 510.2254 | AlogP: 3.73 | #Rotatable Bonds: 4 |
| Polar Surface Area: 127.20 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.94 | CX Basic pKa: | CX LogP: 4.37 | CX LogD: 4.36 |
| Aromatic Rings: 1 | Heavy Atoms: 37 | QED Weighted: 0.46 | Np Likeness Score: 2.61 |
References
| 1. Nwet Win N, Hardianti B, Kasahara S, Ngwe H, Hayakawa Y, Morita H.. (2020) Anti-inflammatory activities of isopimara-8(14),-15-diene diterpenoids and mode of action of kaempulchraols P and Q from Kaempferia pulchra rhizomes., 30 (2): [PMID:31836445] [10.1016/j.bmcl.2019.126841] |
Source
Source(1):