| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA464322
Max Phase: Preclinical
Molecular Formula: C24H35NO5
Molecular Weight: 417.55
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 8-Acetylheterophyllisine
Synonyms from Alternative Forms(1):
Canonical SMILES: CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6CC[C@](OC(C)=O)([C@@H](C[C@H]23)[C@@H]14)[C@H]5C(=O)O6
Standard InChI: InChI=1S/C24H35NO5/c1-5-25-12-22(3)8-7-18(28-4)24-15-10-14-6-9-23(30-13(2)26,19(15)21(27)29-14)16(20(24)25)11-17(22)24/h14-20H,5-12H2,1-4H3/t14-,15+,16-,17+,18-,19+,20+,22-,23-,24+/m0/s1
Standard InChI Key: IYIKMJOMHPPBMO-VVUWITMBSA-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: 417.55 | Molecular Weight (Monoisotopic): 417.2515 | AlogP: 2.79 | #Rotatable Bonds: 3 |
| Polar Surface Area: 65.07 | Molecular Species: BASE | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.41 | CX LogP: 1.76 | CX LogD: -1.13 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.66 | Np Likeness Score: 3.40 |
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):