ID: ALA2272662
Max Phase: Preclinical
Molecular Formula: C26H38O10
Molecular Weight: 510.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@H]4CC(O)O[C@H]4O3)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1
Standard InChI: InChI=1S/C26H38O10/c1-13-8-21(34-16(4)29)25(11-31-14(2)27)18(6-7-19(33-15(3)28)26(25)12-32-26)24(13,5)20-9-17-10-22(30)36-23(17)35-20/h13,17-23,30H,6-12H2,1-5H3/t13-,17+,18-,19+,20+,21+,22?,23-,24+,25+,26-/m1/s1
Standard InChI Key: CVAFGEMJUHEQAJ-AYSSTIIESA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 510.58 | Molecular Weight (Monoisotopic): 510.2465 | AlogP: 2.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 130.12 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.39 | CX Basic pKa: | CX LogP: 1.03 | CX LogD: 1.03 |
| Aromatic Rings: 0 | Heavy Atoms: 36 | QED Weighted: 0.33 | Np Likeness Score: 3.07 |
| 1. Krishna Kumari GN, Balachandran J, Aravind S, Ganesh MR.. (2003) Antifeedant and growth inhibitory effects of some neo-clerodane diterpenoids isolated from Clerodendron species (Verbenaceae) on Earias vitella and Spodoptera litura., 51 (6): [PMID:12617583] [10.1021/jf025920a] |
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