ID: ALA4799644
Chembl Id: CHEMBL4799644
Cas Number: 80514-14-3
PubChem CID: 101641869
Max Phase: Preclinical
Molecular Formula: C26H38O5
Molecular Weight: 430.59
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C=C1[C@H]2[C@@H](/C(=C/C)C(=O)[C@H]2OC(=O)C(C)CC)[C@H](C(C)C)C[C@H]1OC(=O)/C=C(\C)CC
Standard InChI: InChI=1S/C26H38O5/c1-9-15(6)12-21(27)30-20-13-19(14(4)5)23-18(11-3)24(28)25(22(23)17(20)8)31-26(29)16(7)10-2/h11-12,14,16,19-20,22-23,25H,8-10,13H2,1-7H3/b15-12+,18-11-/t16?,19-,20+,22-,23-,25-/m0/s1
Standard InChI Key: XTQQLVJPORCMAK-NMNXYZJCSA-N
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| 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 |
| 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: 430.59 | Molecular Weight (Monoisotopic): 430.2719 | AlogP: 5.21 | #Rotatable Bonds: 7 |
| Polar Surface Area: 69.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 6.45 | CX LogD: 6.45 |
| Aromatic Rings: ┄ | Heavy Atoms: 31 | QED Weighted: 0.32 | Np Likeness Score: 2.64 |
| 1. Song K,Nho CW,Ha IJ,Kim YS. (2020) Cellular Target Proteome in Breast Cancer Cells of an Oplopane Sesquiterpenoid Isolated from Tussilago farfara., 83 (9.0): [PMID:32881525] [10.1021/acs.jnatprod.0c00043] |
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