Abikoviromycin
Basic information
- CAS
31774-33-1- Standard SMILES
C/C=C1/C=CC2=NCC[C@H]3O[C@]213- InChIKey
KQSFHAWSULOGRI-LPPIIHRRSA-N- Molecular formula
- C10H11NO
- Average molar mass
- 161.2 g/mol
- Monoisotopic mass
- 161.08406397
Overview
structure
Names & identifiers
- Preferred name
- Abikoviromycin
- IUPAC
- (1S,3R,10Z)-10-ethylidene-2-oxa-6-azatricyclo[5.3.0.01,3]deca-6,8-diene
- English name
- (1aR,7E,7aS)-7-Ethylidene-1a,2,3,7-tetrahydrocyclopent[b]oxireno[c]pyridine
- Molecular formula
- C10H11NO
- Molecular weight
- 161.2
Names & synonyms
Abikoviromycin31774-33-1SF-973AV639MO1IZ5Cyclopent(b)oxireno(c)pyridine, 7-ethylidene-1a,2,3,7-tetrahydro-, (1aR,7E,7aS)-Cyclopent(b)oxireno(c)pyridine, 7-ethylidene-1a,2,3,7-tetrahydro-, (E)-(1aS,7aR)-DTXSID501043393Cyclopent(b)oxireno(c)pyridine, 7-ethylidene-1a,2,3,7-tetrahydro-, (1aR-(1aR*,7E,7aS*))-RefChem:914898DTXCID4015260097-ethylidene-la-alpha,2,3,7-tetrahydrocyclopent(b)oxireno(c)pyridine(1R,3S,10E)-10-ethylidene-2-oxa-6-azatricyclo(5.3.0.01,3)deca-6,8-diene
Show more names
VirocidinAbicoviromycinCyclopent[b]oxireno[c]pyridine, 7-ethylidene-1a,2,3,7-tetrahydro-, (1aR,7E,7aS)-
LatumcidinUNII-V639MO1IZ5(1S,3R,10Z)-10-ethylidene-2-oxa-6-azatricyclo[5.3.0.01,3]deca-6,8-diene(1aR,7E,7aS)-7-Ethylidene-1a,2,3,7-tetrahydrocyclopent[b]oxireno[c]pyridineABIKOVIROMYCIN [MI](1S,3R,10E)-10-Ethylidene-2-oxa-6-azatricyclo[5.3.0.01,3]deca-6,8-dieneCYCLOPENT(B)OXIRENO(C)PYRIDINE, 7-ETHYLIDENE-1A,2,3,7- TETRAHYDRO-, (1AR-(1AR*,7E,7AS*))-
Database identifiers
- CAS
31774-33-1- PubChem CID
- 6450263
- DTXSID
DTXSID501043393- ChEMBL
CHEMBL92230- UNII
- V639MO1IZ5
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 24.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 327
Physicochemical properties
- Boiling point
- 278.8 · 278.8±40.0 °C(Predicted)
- Density
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- pka
- 6.48 · 6.48±0.20(Predicted)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 639 MO1IZ5 · V639MO1IZ5
Chemistry & industry
Applications
UsesAbikoviromycin is an inhibitor of polyketide synthase PKS1 of C. lagenarium and can be isolated from Streptomyces[1].
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Compound notes
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