ID: ALA3261940
Chembl Id: CHEMBL3261940
PubChem CID: 90676176
Max Phase: Preclinical
Molecular Formula: C40H52O7
Molecular Weight: 644.85
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)[C@@H](C[C@@]1(OC)C[C@](C)(O)CO1)[C@@H]1CC[C@]23C[C@]12C=C[C@@H]1[C@@]2(C)CC=C4C[C@@H](c5ccccc5)OC[C@]4(C)[C@@H]2CC(=O)[C@]13C
Standard InChI: InChI=1S/C40H52O7/c1-34(43)21-40(45-6,47-23-34)20-27(33(42)44-5)28-13-17-39-22-38(28,39)16-14-30-35(2)15-12-26-18-29(25-10-8-7-9-11-25)46-24-36(26,3)31(35)19-32(41)37(30,39)4/h7-12,14,16,27-31,43H,13,15,17-24H2,1-6H3/t27-,28-,29-,30+,31+,34-,35+,36-,37-,38+,39+,40-/m0/s1
Standard InChI Key: DCCOEHXKMOBSCM-AEUALZMZSA-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: 644.85 | Molecular Weight (Monoisotopic): 644.3713 | AlogP: 6.75 | #Rotatable Bonds: 6 |
| Polar Surface Area: 91.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.41 | CX LogD: 5.41 |
| Aromatic Rings: 1 | Heavy Atoms: 47 | QED Weighted: 0.27 | Np Likeness Score: 2.94 |
| 1. Jing SX, Luo SH, Li CH, Hua J, Wang YL, Niu XM, Li XN, Liu Y, Huang CS, Wang Y, Li SH.. (2014) Biologically active dichapetalins from Dichapetalum gelonioides., 77 (4): [PMID:24597894] [10.1021/np400971r] |
Source(1):
