[(3aR,4R,5S,5aS,6S,8R,8aR,9R,9aS)-4,9-dihydroxy-5,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 14658752
Connections displayed (default: 10).
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| Topological Polar Surface Area | 119.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 917.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3aR,4R,5S,5aS,6S,8R,8aR,9R,9aS)-4,9-dihydroxy-5,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C25H34O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LUAMQGUHLJTZLC-ALHKSFQMSA-N |
| Fcsp3 | 0.64 |
| Logs | -3.081 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.647 |
| Compound Name | [(3aR,4R,5S,5aS,6S,8R,8aR,9R,9aS)-4,9-dihydroxy-5,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 462.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.384441800000002 |
| Inchi | InChI=1S/C25H34O8/c1-8-11(3)22(28)31-15-10-16(32-23(29)12(4)9-2)25(7)18(15)14(6)19(26)20-17(21(25)27)13(5)24(30)33-20/h8-9,14-21,26-27H,5,10H2,1-4,6-7H3/b11-8-,12-9-/t14-,15-,16+,17+,18+,19+,20+,21+,25+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1C[C@H]([C@@]2([C@@H]1[C@@H]([C@H]([C@H]3[C@H]([C@H]2O)C(=C)C(=O)O3)O)C)C)OC(=O)/C(=C\C)/C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cichorium Glandulosum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cleyera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Papaver Nudicaule (Plant) Rel Props:Source_db:cmaup_ingredients