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PANICUTINE
ID: ALA518069
Max Phase: Preclinical
Molecular Formula: C23H29NO4
Molecular Weight: 383.49
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Panicutine
Synonyms from Alternative Forms(1):
Canonical SMILES: C=C1C[C@@]23CC(=O)[C@@H]4[C@@]5(C)C[C@H](OC(C)=O)C[C@@]46[C@@H]2C[C@@H]1C(=O)[C@@H]3[C@H]6N(C)C5
Standard InChI: InChI=1S/C23H29NO4/c1-11-6-22-9-15(26)19-21(3)7-13(28-12(2)25)8-23(19)16(22)5-14(11)18(27)17(22)20(23)24(4)10-21/h13-14,16-17,19-20H,1,5-10H2,2-4H3/t13-,14-,16+,17+,19+,20+,21-,22+,23+/m0/s1
Standard InChI Key: CKNLFSFBGRRFCB-OETVPYRWSA-N
Associated Targets(non-human)
Stachybotrys chartarum 30 Activities
Nigrospora oryzae 1 Activities
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Scedosporium boydii 94 Activities
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Aspergillus niger 16508 Activities
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Epidermophyton floccosum 561 Activities
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Pleurotus ostreatus 29 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 |
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Properties
| Molecular Weight: 383.49 | Molecular Weight (Monoisotopic): 383.2097 | AlogP: 2.39 | #Rotatable Bonds: 1 |
| Polar Surface Area: 63.68 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.87 | CX LogP: 1.33 | CX LogD: -0.15 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.51 | Np Likeness Score: 3.32 |
References
| 1. Atta-ur-Rahman, Nasreen A, Akhtar F, Shekhani MS, Clardy J, Parvez M, Choudhary MI.. (1997) Antifungal diterpenoid alkaloids from Delphinium denudatum., 60 (5): [PMID:9170290] [10.1021/np960663n] |
Source
Source(1):