| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4465257
Max Phase: Preclinical
Molecular Formula: C31H43ClO14
Molecular Weight: 675.12
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@]2([C@](C)(O)CCl)OC(=O)C[C@H]2[C@](C)(O)[C@@H]2CC[C@@H]3[C@@H](OC(C)=O)[C@]12[C@@H](OC(C)=O)[C@@]3(C)OC(C)=O
Standard InChI: InChI=1S/C31H43ClO14/c1-9-21(37)44-24-25(42-15(3)34)31(27(6,39)13-32)20(12-22(38)46-31)28(7,40)19-11-10-18-23(41-14(2)33)30(19,24)26(43-16(4)35)29(18,8)45-17(5)36/h18-20,23-26,39-40H,9-13H2,1-8H3/t18-,19+,20+,23-,24-,25-,26+,27-,28-,29+,30+,31+/m1/s1
Standard InChI Key: CISIJTKLHASUBX-OKCRZLHBSA-N
Associated Targets(non-human)
Pieris brassicae 110 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 675.12 | Molecular Weight (Monoisotopic): 674.2341 | AlogP: 1.51 | #Rotatable Bonds: 8 |
| Polar Surface Area: 198.26 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.00 | CX Basic pKa: | CX LogP: 0.03 | CX LogD: 0.03 |
| Aromatic Rings: 0 | Heavy Atoms: 46 | QED Weighted: 0.21 | Np Likeness Score: 1.63 |
References
| 1. Li CH, Zhang JY, Zhang XY, Li SH, Gao JM.. (2019) An overview of grayanane diterpenoids and their biological activities from the Ericaceae family in the last seven years., 166 [PMID:30739823] [10.1016/j.ejmech.2019.01.079] |
Source
Source(1):