ID: ALA4755457
Chembl Id: CHEMBL4755457
PubChem CID: 15515703
Max Phase: Preclinical
Molecular Formula: C30H48O4
Molecular Weight: 472.71
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1
Standard InChI: InChI=1S/C30H48O4/c1-18(2)14-19-15-28(7,32)24-20-8-9-22-26(5)12-11-23(31)25(3,4)21(26)10-13-27(22,6)29(20)16-30(24,34-19)33-17-29/h14,19-24,31-32H,8-13,15-17H2,1-7H3/t19-,20+,21-,22+,23-,24-,26-,27+,28-,29-,30-/m0/s1
Standard InChI Key: RUDVAOJNIYYYCQ-HUIKYQPJSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 472.71 | Molecular Weight (Monoisotopic): 472.3553 | AlogP: 5.86 | #Rotatable Bonds: 1 |
| Polar Surface Area: 58.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.92 | CX LogD: 4.92 |
| Aromatic Rings: ┄ | Heavy Atoms: 34 | QED Weighted: 0.47 | Np Likeness Score: 3.38 |
| 1. Cheng Y,Li R,Lin Z,Chen F,Dai J,Zhu Z,Chen L,Zhao Y. (2020) Structure-activity relationship analysis of dammarane-type natural products as muscle-type creatine kinase activators., 30 (17.0): [PMID:32738969] [10.1016/j.bmcl.2020.127364] |
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