(3S,4R,5S)-4-Hydroxy-5-methoxy-4-((2S,3R)-2-methyl-3-(3-methyl-2-buten-1-yl)-2-oxiranyl)-1-oxaspiro(2.5)octan-6-one
PubChem CID: 10957430
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| Compound Synonyms | Ovalicin, (-)-Ovalicin, Graphinone, 19683-98-8, XBF6GMZ9TW, CHEMBL562231, 1-Oxaspiro(2,5)octan-6-one, 4-(1,2-epoxy-1,5-dimethyl-4-hexenyl)-4-hydroxy-5-methoxy-, (1S,2R,3S,4R,5S)-(-)-, (3S,4R,5S)-4-hydroxy-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one, (3S,4R,5S)-4-Hydroxy-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methyl-2-buten-1-yl)-2-oxiranyl]-1-oxaspiro[2.5]octan-6-one, (3S,4R,5S)-4-Hydroxy-5-methoxy-4-((2S,3R)-2-methyl-3-(3-methyl-2-buten-1-yl)-2-oxiranyl)-1-oxaspiro(2.5)octan-6-one, UNII-XBF6GMZ9TW, SCHEMBL15624476, BDBM50295172, 1-Oxaspiro[2.5]octan-6-one, 4-(1,2-epoxy-1,5-dimethyl-4-hexenyl)-4-hydroxy-5-methoxy-, (1S,2R,3S,4R,5S)-(-)-, HY-156959, CS-0904954, 1-Oxaspiro[2.5]octan-6-one, 4-hydroxy-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methyl-2-buten-1-yl)-2-oxiranyl]-, (3S,4R,5S)-, 1-Oxaspiro[2.5]octan-6-one, 4-hydroxy-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methyl-2-butenyl)oxiranyl]-, (3S,4R,5S)-, 4-Hydroxy-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-1-oxa-spiro[2.5]octan-6-one |
|---|---|
| Topological Polar Surface Area | 71.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 497.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P50579 |
| Iupac Name | (3S,4R,5S)-4-hydroxy-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one |
| Prediction Hob | 1.0 |
| Target Id | NPT5373 |
| Xlogp | 0.6 |
| Molecular Formula | C16H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NESRXFGQJARQNM-OWYFMNJBSA-N |
| Fcsp3 | 0.8125 |
| Logs | -3.76 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.107 |
| Compound Name | (3S,4R,5S)-4-Hydroxy-5-methoxy-4-((2S,3R)-2-methyl-3-(3-methyl-2-buten-1-yl)-2-oxiranyl)-1-oxaspiro(2.5)octan-6-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 296.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 296.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8166506000000002 |
| Inchi | InChI=1S/C16H24O5/c1-10(2)5-6-12-14(3,21-12)16(18)13(19-4)11(17)7-8-15(16)9-20-15/h5,12-13,18H,6-9H2,1-4H3/t12-,13-,14+,15+,16+/m1/s1 |
| Smiles | CC(=CC[C@@H]1[C@@](O1)(C)[C@]2([C@@H](C(=O)CC[C@]23CO3)OC)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Tridentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Clausena Heptaphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Sarcomelicope Glauca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Stemona Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all