| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2387207
Max Phase: Preclinical
Molecular Formula: C29H32O8
Molecular Weight: 508.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C)[C@@]12OC3(C)O[C@@H]1[C@@H]1C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)c1ccccc1
Standard InChI: InChI=1S/C29H32O8/c1-15(2)28-23(34-25(32)19-9-7-6-8-10-19)17(4)29-20(24(28)35-26(5,36-28)37-29)12-18(14-30)13-27(33)21(29)11-16(3)22(27)31/h6-12,17,20-21,23-24,30,33H,1,13-14H2,2-5H3/t17-,20+,21-,23-,24-,26?,27-,28+,29-/m1/s1
Standard InChI Key: ORPMIVWQKMJVBJ-SBCKUWNBSA-N
Associated Targets(non-human)
B16 5829 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: 508.57 | Molecular Weight (Monoisotopic): 508.2097 | AlogP: 2.85 | #Rotatable Bonds: 4 |
| Polar Surface Area: 111.52 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.59 | CX Basic pKa: | CX LogP: 3.57 | CX LogD: 3.57 |
| Aromatic Rings: 1 | Heavy Atoms: 37 | QED Weighted: 0.47 | Np Likeness Score: 2.89 |
References
| 1. Bang KK, Yun CY, Lee C, Jin Q, Lee JW, Jung SH, Lee D, Lee MK, Hong JT, Kim Y, Hwang BY.. (2013) Melanogenesis inhibitory daphnane diterpenoids from the flower buds of Daphne genkwa., 23 (11): [PMID:23623417] [10.1016/j.bmcl.2013.03.096] |
Source
Source(1):