| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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DASYSCYPHIN D
ID: ALA505417
Max Phase: Preclinical
Molecular Formula: C22H32O2
Molecular Weight: 328.50
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Dasyscyphin D
Synonyms from Alternative Forms(1):
Canonical SMILES: Cc1ccc2c(c1O)[C@@]1(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]3(C)[C@H]1C2
Standard InChI: InChI=1S/C22H32O2/c1-13-6-7-14-12-16-21(4)11-9-17(23)20(2,3)15(21)8-10-22(16,5)18(14)19(13)24/h6-7,15-17,23-24H,8-12H2,1-5H3/t15-,16+,17-,21-,22-/m0/s1
Standard InChI Key: BOKAOWALBQCATC-AWTYYCOISA-N
Associated Targets(Human)
HeLa 62764 Activities
Associated Targets(non-human)
Eremothecium coryli 20 Activities
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Pyricularia oryzae 1832 Activities
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Penicillium chrysogenum 1593 Activities
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Paecilomyces variotii 130 Activities
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Rhizomucor miehei 120 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: 328.50 | Molecular Weight (Monoisotopic): 328.2402 | AlogP: 4.73 | #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: 5.15 | CX LogD: 5.15 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.72 | Np Likeness Score: 2.60 |
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):