| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CLERODENDRIN D
ID: ALA2269685
Max Phase: Preclinical
Molecular Formula: C29H42O10
Molecular Weight: 550.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2
Standard InChI: InChI=1S/C29H42O10/c1-7-15(2)25(33)39-24-20(32)12-21-27(6,22-11-19-8-9-34-26(19)38-22)16(3)10-23(37-18(5)31)28(21,13-35-17(4)30)29(24)14-36-29/h8-9,15-16,19-24,26,32H,7,10-14H2,1-6H3/t15-,16+,19+,20+,21+,22-,23-,24-,26-,27-,28-,29+/m0/s1
Standard InChI Key: LHFSTOLZQVESJD-JORUAPMBSA-N
Associated Targets(non-human)
Athalia rosae ruficornis 105 Activities
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: 550.65 | Molecular Weight (Monoisotopic): 550.2778 | AlogP: 2.90 | #Rotatable Bonds: 7 |
| 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: | CX Basic pKa: | CX LogP: 2.25 | CX LogD: 2.25 |
| Aromatic Rings: 0 | Heavy Atoms: 39 | QED Weighted: 0.29 | Np Likeness Score: 3.32 |
References
| 1. Nishida R, Kawai K, Amano T, Kuwahara Y. (2004) Pharmacophagous feeding stimulant activity of neo-clerodane diterpenoids for the turnip sawfly, Athalia rosae ruficornis, 32 (1): [10.1016/S0305-1978(03)00160-1] |
| 2. Amano T, Nishida R, Kuwahara Y. (1997) Ajugatakasins A and B, New Diterpenoids fromAjuga decumbens, and Feeding Stimulative Activity of Related Neoclerodane Analogs toward the Turnip Sawfly, 61 (9): [10.1271/bbb.61.1518] |
Source
Source(1):