| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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DASYSCYPHIN E
ID: ALA1163004
Max Phase: Preclinical
Molecular Formula: C21H30O2
Molecular Weight: 314.47
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Dasyscyphin E
Synonyms from Alternative Forms(1):
Canonical SMILES: Cc1ccc2c(c1O)[C@@]1(C)CC[C@@H]3[C@](C)(CCC[C@]3(C)O)[C@H]1C2
Standard InChI: InChI=1S/C21H30O2/c1-13-6-7-14-12-16-19(2)9-5-10-21(4,23)15(19)8-11-20(16,3)17(14)18(13)22/h6-7,15-16,22-23H,5,8-12H2,1-4H3/t15-,16-,19+,20+,21+/m1/s1
Standard InChI Key: DHFXPJCRRFHREQ-QANQIFJLSA-N
Associated Targets(Human)
HeLa 62764 Activities
Associated Targets(non-human)
Eremothecium coryli 20 Activities
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Rhizomucor miehei 120 Activities
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Penicillium chrysogenum 1593 Activities
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Paecilomyces variotii 130 Activities
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Pyricularia oryzae 1832 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 |
|---|
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: 314.47 | Molecular Weight (Monoisotopic): 314.2246 | AlogP: 4.48 | #Rotatable Bonds: 0 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.00 | CX Basic pKa: | CX LogP: 4.76 | CX LogD: 4.76 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.74 | Np Likeness Score: 2.49 |
References
| 1. Liermann JC, Kolshorn H, Anke H, Thines E, Opatz T.. (2008) Tetracyclic terpenoids from Dasyscyphus niveus, dasyscyphins D and E., 71 (9): [PMID:18771321] [10.1021/np800355a] |
Source
Source(1):