8-epi-Xanthatin
PubChem CID: 11694445
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| Compound Synonyms | 8-Epixanthatin, 8-epi-Xanthatin, 30890-35-8, (+)-8-epi-Xanthatin, 8DFW6D5G55, (3aR,7S,8aR)-7-methyl-3-methylidene-6-[(E)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one, CHEMBL2380788, 2H-Cyclohepta(b)furan-2-one, 3,3a,4,7,8,8a-hexahydro-7-methyl-3-methylene-6-((1E)-3-oxo-1-buten-1-yl)-, (3aR,7S,8aR)-, 2H-Cyclohepta(b)furan-2-one, 3,3a,4,7,8,8a-hexahydro-7-methyl-3-methylene-6-(3-oxo-1-butenyl)-, (3aR,6(E),7S,8aR)-, UNII-8DFW6D5G55, BDBM233133, BDBM50433453, AKOS040761266, AT34934, 2H-Cyclohepta(b)furan-2-one, 3,3a,4,7,8,8a-hexahydro-7-methyl-3-methylene-6-(3-oxo-1-butenyl)-, (3ar-(3aalpha,6(E),7beta,8aalpha))-, DA-60605, PD197484, HY-137974, CS-0143421, Q27270227, 2H-CYCLOHEPTA(B)FURAN-2-ONE, 3,3A,4,7,8,8A-HEXAHYDRO-7-METHYL-3-METHYLENE-6-(3-OXO-1-BUTENYL)-, (3AR-(3A.ALPHA.,6(E),7.BETA.,8A.ALPHA.))- |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 456.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P01103 |
| Iupac Name | (3aR,7S,8aR)-7-methyl-3-methylidene-6-[(E)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C15H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RBRPTFMVULVGIC-MDKNCZOUSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -2.312 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.292 |
| Compound Name | 8-epi-Xanthatin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 246.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.5643971999999997 |
| Inchi | InChI=1S/C15H18O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,13-14H,3,7-8H2,1-2H3/b5-4+/t9-,13+,14+/m0/s1 |
| Smiles | C[C@H]1C[C@@H]2[C@H](CC=C1/C=C/C(=O)C)C(=C)C(=O)O2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Xanthium Pennsylvanicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Xanthium Riparium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Xanthium Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all