| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
VILMORRIANONE
ID: ALA516691
Max Phase: Preclinical
Molecular Formula: C23H27NO5
Molecular Weight: 397.47
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Vilmorrianone
Synonyms from Alternative Forms(1):
Canonical SMILES: C=C1C[C@@]23C(=O)C(=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/C23H27NO5/c1-10-6-22-14-5-13(10)16(26)15(22)19-23(14)8-12(29-11(2)25)7-21(3,9-24(19)4)18(23)17(27)20(22)28/h12-15,18-19H,1,5-9H2,2-4H3/t12-,13-,14+,15+,18+,19+,21-,22+,23+/m0/s1
Standard InChI Key: MCKIOPXSFPCTTR-NGELOBKFSA-N
Associated Targets(non-human)
Scedosporium boydii 94 Activities
Aspergillus niger 16508 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Epidermophyton floccosum 561 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Pleurotus ostreatus 29 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 397.47 | Molecular Weight (Monoisotopic): 397.1889 | AlogP: 1.57 | #Rotatable Bonds: 1 |
| Polar Surface Area: 80.75 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.95 | CX LogP: 1.69 | CX LogD: 1.03 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.38 | Np Likeness Score: 3.09 |
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):