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Dichapelonin C
ID: ALA5279667
Chembl Id: CHEMBL5279667
Max Phase: Preclinical
Molecular Formula: C38H48O4
Molecular Weight: 568.80
Associated Items:
Names and Identifiers
Canonical SMILES: C/C(=C\[C@H]1C[C@@H]([C@@H]2CC[C@]34C[C@]23C=C[C@@H]2[C@@]3(C)CC=C(/C=C/c5ccccc5)C(C)(C)[C@@H]3C[C@@H](O)[C@]24C)C(=O)O1)CO
Standard InChI: InChI=1S/C38H48O4/c1-24(22-39)19-27-20-28(33(41)42-27)29-14-18-38-23-37(29,38)17-15-30-35(4)16-13-26(12-11-25-9-7-6-8-10-25)34(2,3)31(35)21-32(40)36(30,38)5/h6-13,15,17,19,27-32,39-40H,14,16,18,20-23H2,1-5H3/b12-11+,24-19+/t27-,28-,29-,30+,31-,32+,35+,36-,37+,38+/m0/s1
Standard InChI Key: KATGAZBDNSFLFI-HZHMEFSHSA-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 |
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Calculated Properties
| Molecular Weight: 568.80 | Molecular Weight (Monoisotopic): 568.3553 | AlogP: 7.29 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.90 | CX LogD: 5.90 |
| Aromatic Rings: 1 | Heavy Atoms: 42 | QED Weighted: 0.29 | Np Likeness Score: 2.90 |
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):