[(3aR,4R,6S,6aR,9aR,9bR)-9-methyl-3-methylidene-2-oxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
PubChem CID: 12299941
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| Compound Synonyms | SCHEMBL23964738 |
|---|---|
| Topological Polar Surface Area | 106.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 751.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3aR,4R,6S,6aR,9aR,9bR)-9-methyl-3-methylidene-2-oxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C20H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HUWHDSWKOJKFSR-YRIXDXPHSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.897 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.286 |
| Compound Name | [(3aR,4R,6S,6aR,9aR,9bR)-9-methyl-3-methylidene-2-oxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.8563110000000003 |
| Inchi | InChI=1S/C20H24O7/c1-10-3-4-13-15(10)17-16(11(2)18(23)27-17)14(7-20(13)9-25-20)26-19(24)12(8-22)5-6-21/h3,5,13-17,21-22H,2,4,6-9H2,1H3/b12-5+/t13-,14-,15+,16-,17-,20-/m1/s1 |
| Smiles | CC1=CC[C@@H]2[C@H]1[C@@H]3[C@@H]([C@@H](C[C@@]24CO4)OC(=O)/C(=C/CO)/CO)C(=C)C(=O)O3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyclea Sutchuenensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Saussurea Japonica (Plant) Rel Props:Source_db:cmaup_ingredients