ID: ALA4281868
Chembl Id: CHEMBL4281868
PubChem CID: 141537198
Max Phase: Preclinical
Molecular Formula: C30H46O4
Molecular Weight: 470.69
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(COC(C)=O)[C@H]3CC[C@]12C)C(C)C
Standard InChI: InChI=1S/C30H46O4/c1-18(2)19(3)7-8-20(4)24-9-10-25-28-26(12-13-29(24,25)6)30(17-34-21(5)31)14-11-23(32)15-22(30)16-27(28)33/h16,18,20,23-26,28,32H,3,7-15,17H2,1-2,4-6H3/t20-,23+,24-,25+,26+,28+,29-,30-/m1/s1
Standard InChI Key: JMBFXYIVLILKSU-AEXDIWAKSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| 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: 470.69 | Molecular Weight (Monoisotopic): 470.3396 | AlogP: 6.28 | #Rotatable Bonds: 7 |
| Polar Surface Area: 63.60 | 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: 5.65 | CX LogD: 5.65 |
| Aromatic Rings: ┄ | Heavy Atoms: 34 | QED Weighted: 0.35 | Np Likeness Score: 2.97 |
| 1. Wu J, Xi Y, Huang L, Li G, Mao Q, Fang C, Shan T, Jiang W, Zhao M, He W, Dong J, Li X, Qiu P, Yan P.. (2018) A Steroid-Type Antioxidant Targeting the Keap1/Nrf2/ARE Signaling Pathway from the Soft Coral Dendronephthya gigantea., 81 (11): [PMID:30407007] [10.1021/acs.jnatprod.8b00728] |
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