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pyrenolide A
ID: ALA523450
Chembl Id: CHEMBL523450
Cas Number: 73413-74-8
PubChem CID: 44576041
Max Phase: Preclinical
Molecular Formula: C10H10O4
Molecular Weight: 194.19
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: C[C@H]1OC(=O)/C=C\C(=O)/C=C/[C@H]2O[C@@H]12
Standard InChI: InChI=1S/C10H10O4/c1-6-10-8(14-10)4-2-7(11)3-5-9(12)13-6/h2-6,8,10H,1H3/b4-2+,5-3-/t6-,8-,10+/m1/s1
Standard InChI Key: RAWBOGKVAAFNEW-OBWSQBJISA-N
Associated Targets(non-human)
Molecule Features
| Natural Product: No | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 194.19 | Molecular Weight (Monoisotopic): 194.0579 | AlogP: 0.38 | #Rotatable Bonds: 0 |
| Polar Surface Area: 55.90 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.37 | CX LogD: 1.37 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.41 | Np Likeness Score: 2.82 |
References
| 1. Venkatasubbaiah P, Chilton WS. (1992) Phytotoxins of Ascochyta hyalospora, Causal Agent of Lambsquarters Leaf Spot, 55 (4): [10.1021/np50082a010] |
