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VENTILOQUINONE I
ID: ALA477725
Max Phase: Preclinical
Molecular Formula: C16H16O6
Molecular Weight: 304.30
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Ventiloquinone I
Synonyms from Alternative Forms(1):
Canonical SMILES: COC1=C(O)C(=O)c2c(cc3c(c2O)C(C)OC(C)C3)C1=O
Standard InChI: InChI=1S/C16H16O6/c1-6-4-8-5-9-11(13(18)10(8)7(2)22-6)14(19)15(20)16(21-3)12(9)17/h5-7,18,20H,4H2,1-3H3
Standard InChI Key: VWHXRHUUNCIKQF-UHFFFAOYSA-N
Associated Targets(Human)
Calu-1 518 Activities
HeLa 62764 Activities
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K562 73714 Activities
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Raji 5516 Activities
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WISH 126 Activities
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Associated Targets(non-human)
Vero 26788 Activities
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Molecule Features
| 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 |
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 |
|---|
Properties
| Molecular Weight: 304.30 | Molecular Weight (Monoisotopic): 304.0947 | AlogP: 2.21 | #Rotatable Bonds: 1 |
| Polar Surface Area: 93.06 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.95 | CX Basic pKa: | CX LogP: 1.67 | CX LogD: -0.81 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.83 | Np Likeness Score: 2.14 |
References
| 1. Lin LC, Chou CJ, Kuo YC.. (2001) Cytotoxic principles from Ventilago leiocarpa., 64 (5): [PMID:11374975] [10.1021/np000569d] |
Source
Source(1):