| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CLERODENDRIN I
ID: ALA2269690
Max Phase: Preclinical
Molecular Formula: C33H44O14
Molecular Weight: 664.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)OC[C@@]12[C@@H](OC(C)=O)C=C(C)[C@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H]1C[C@@H](O)[C@H](OC(=O)[C@](C)(OC(C)=O)[C@H](C)OC(C)=O)[C@]21CO1
Standard InChI: InChI=1S/C33H44O14/c1-16-11-26(44-20(5)36)32(14-41-18(3)34)24(30(16,7)25-12-22-9-10-40-28(22)45-25)13-23(38)27(33(32)15-42-33)46-29(39)31(8,47-21(6)37)17(2)43-19(4)35/h9-11,17,22-28,38H,12-15H2,1-8H3/t17-,22+,23+,24+,25-,26-,27-,28-,30-,31+,32-,33+/m0/s1
Standard InChI Key: KKJMIDSUDJXHOU-UCRFKYNFSA-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: 664.70 | Molecular Weight (Monoisotopic): 664.2731 | AlogP: 2.04 | #Rotatable Bonds: 9 |
| Polar Surface Area: 182.72 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.75 | CX LogD: 0.75 |
| Aromatic Rings: 0 | Heavy Atoms: 47 | QED Weighted: 0.16 | Np Likeness Score: 2.61 |
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] |
Source
Source(1):