| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5203060
Max Phase: Preclinical
Molecular Formula: C29H48O10
Molecular Weight: 556.69
Associated Items:
Representations
Canonical SMILES: CC[C@H]1C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C29H48O10/c1-8-18-12-14(3)19(30)10-11-29(7)27(39-29)16(5)21(9-2)37-22(32)13-20(31)15(4)26(18)38-28-25(35)24(34)23(33)17(6)36-28/h10-11,14-18,20-21,23-28,31,33-35H,8-9,12-13H2,1-7H3/b11-10+/t14-,15+,16-,17+,18+,20-,21-,23+,24-,25-,26-,27+,28+,29+/m1/s1
Standard InChI Key: TYULKRDSAGUMRU-KVIFQJCKSA-N
Associated Targets(non-human)
NAD(P)H dehydrogenase [quinone] 1 1058 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 556.69 | Molecular Weight (Monoisotopic): 556.3247 | AlogP: 1.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 155.28 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.22 | CX Basic pKa: | CX LogP: 2.76 | CX LogD: 2.76 |
| Aromatic Rings: 0 | Heavy Atoms: 39 | QED Weighted: 0.30 | Np Likeness Score: 2.31 |
References
| 1. Yan S, Zeng M, Wang H, Zhang H.. (2022) Micromonospora: A Prolific Source of Bioactive Secondary Metabolites with Therapeutic Potential., 65 (13.0): [PMID:35766919] [10.1021/acs.jmedchem.2c00626] |
Source
Source(1):