(3S,3aS,7S,8S,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-8-[(E)-2-(3-methylbut-2-enoyloxy)ethenyl]-6-oxo-7-(2-oxopropyl)-1,2,3,3a,7,8-hexahydroazulene-5-carboxylic acid
PubChem CID: 10456233
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| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 888.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,3aS,7S,8S,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-8-[(E)-2-(3-methylbut-2-enoyloxy)ethenyl]-6-oxo-7-(2-oxopropyl)-1,2,3,3a,7,8-hexahydroazulene-5-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C25H34O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | COKNXSNWJZKRPV-LEAOHPQMSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.472 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.318 |
| Compound Name | (3S,3aS,7S,8S,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-8-[(E)-2-(3-methylbut-2-enoyloxy)ethenyl]-6-oxo-7-(2-oxopropyl)-1,2,3,3a,7,8-hexahydroazulene-5-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 446.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 446.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.329648000000001 |
| Inchi | InChI=1S/C25H34O7/c1-14(2)11-21(27)32-10-8-18-16(12-15(3)26)22(28)17(23(29)30)13-20-19(24(4,5)31)7-9-25(18,20)6/h8,10-11,13,16,18-20,31H,7,9,12H2,1-6H3,(H,29,30)/b10-8+/t16-,18-,19-,20-,25+/m0/s1 |
| Smiles | CC(=CC(=O)O/C=C/[C@H]1[C@@H](C(=O)C(=C[C@@H]2[C@@]1(CC[C@@H]2C(C)(C)O)C)C(=O)O)CC(=O)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agave Rigidissima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Berberis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Heliotropium Europaeum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Isodon Nervosus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Isodon Xerophilus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Lonicera Fulvotomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Strychnos Angustiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Viburnum Awabuki (Plant) Rel Props:Source_db:cmaup_ingredients