| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Dichapelonin B
ID: ALA5290327
Chembl Id: CHEMBL5290327
Max Phase: Preclinical
Molecular Formula: C39H50O6
Molecular Weight: 614.82
Associated Items:
Names and Identifiers
Canonical SMILES: COc1ccc(/C=C/C2=CC[C@]3(C)[C@H]4C=C[C@]56C[C@]5(CC[C@H]6[C@H]5C(=O)O[C@@H](/C=C(\C)CO)[C@@H]5O)[C@]4(C)[C@H](O)C[C@H]3C2(C)C)cc1
Standard InChI: InChI=1S/C39H50O6/c1-23(21-40)19-28-33(42)32(34(43)45-28)27-14-18-39-22-38(27,39)17-15-29-36(4)16-13-25(10-7-24-8-11-26(44-6)12-9-24)35(2,3)30(36)20-31(41)37(29,39)5/h7-13,15,17,19,27-33,40-42H,14,16,18,20-22H2,1-6H3/b10-7+,23-19+/t27-,28-,29+,30-,31+,32+,33-,36+,37-,38+,39+/m0/s1
Standard InChI Key: BBCNYCVSSHEGJU-NAUJCBRQSA-N
Alternative Forms
Associated Targets(Human)
HL-60 (67320 Activities)
A549 (127892 Activities)
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MIA PaCa-2 (5949 Activities)
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SU.86.86 (120 Activities)
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YAPC (161 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 614.82 | Molecular Weight (Monoisotopic): 614.3607 | AlogP: 6.27 | #Rotatable Bonds: 6 |
| Polar Surface Area: 96.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.59 | CX Basic pKa: ┄ | CX LogP: 4.82 | CX LogD: 4.82 |
| Aromatic Rings: 1 | Heavy Atoms: 45 | QED Weighted: 0.26 | Np Likeness Score: 2.61 |
References
| 1. Zhou B, Gao XH, Zhang MM, Liu HC, Yue JM.. (2023) Dichapetalins from the Twigs of Dichapetalum longipetalum with Cytotoxic Activities., 86 (1.0): [PMID:36583957] [10.1021/acs.jnatprod.2c00971] |
Source
Source(1):