| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5201528
Max Phase: Preclinical
Molecular Formula: C35H48O9
Molecular Weight: 612.76
Associated Items:
Representations
Canonical SMILES: C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C(=O)C(CO)=C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)CC/C=C\CCCCC
Standard InChI: InChI=1S/C35H48O9/c1-8-10-11-12-13-14-15-16-25(37)44-35-28(32(35,6)7)26-27(38)23(19-36)18-33(41)24(17-21(4)29(33)39)34(26,42)22(5)30(35)43-31(40)20(3)9-2/h9,13-14,17-18,22,24,26,28,30,36,41-42H,8,10-12,15-16,19H2,1-7H3/b14-13-,20-9+/t22-,24-,26+,28-,30-,33-,34+,35-/m1/s1
Standard InChI Key: LMPYJGSTISXWRJ-XEWZUCQDSA-N
Associated Targets(non-human)
Plutella xylostella 1838 Activities
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 |
|---|
Properties
| Molecular Weight: 612.76 | Molecular Weight (Monoisotopic): 612.3298 | AlogP: 4.09 | #Rotatable Bonds: 11 |
| Polar Surface Area: 147.43 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.22 | CX Basic pKa: | CX LogP: 5.15 | CX LogD: 5.15 |
| Aromatic Rings: 0 | Heavy Atoms: 44 | QED Weighted: 0.14 | Np Likeness Score: 2.91 |
References
| 1. Jiang ZY, Feng JE, Duan LK, Liu CJ, Li XF, Huang CQ, Shi SL, Wang RR, Zuo AX, He HP.. (2022) Tigliane Diterpenoids with Larvicidal, Antifungal, and α-Glucosidase Inhibitory Activities from Croton damayeshu., 85 (2.0): [PMID:35080403] [10.1021/acs.jnatprod.1c00977] |
Source
Source(1):