| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
COLLETOCHIN
ID: ALA459330
Max Phase: Preclinical
Molecular Formula: C28H42O4
Molecular Weight: 442.64
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Colletochin
Synonyms from Alternative Forms(1):
Canonical SMILES: C=C1CC[C@@H]2[C@](C)(CC[C@H](O)[C@@]2(C)CCC=C(C)C)[C@@H]1Cc1c(OC)oc(C)c(C)c1=O
Standard InChI: InChI=1S/C28H42O4/c1-17(2)10-9-14-28(7)23-12-11-18(3)22(27(23,6)15-13-24(28)29)16-21-25(30)19(4)20(5)32-26(21)31-8/h10,22-24,29H,3,9,11-16H2,1-2,4-8H3/t22-,23-,24+,27-,28+/m1/s1
Standard InChI Key: RLWQRCMRUBFORR-PPPXQWBWSA-N
Associated Targets(non-human)
Leptinotarsa decemlineata 1161 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: 442.64 | Molecular Weight (Monoisotopic): 442.3083 | AlogP: 6.30 | #Rotatable Bonds: 6 |
| Polar Surface Area: 59.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.13 | CX LogD: 6.13 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.52 | Np Likeness Score: 2.69 |
References
| 1. Wilk W, Waldmann H, Kaiser M.. (2009) Gamma-pyrone natural products--a privileged compound class provided by nature., 17 (6): [PMID:19042133] [10.1016/j.bmc.2008.11.001] |
Source
Source(1):