[(1R,2E,4S,6Z,9E,11R)-4-[(3S)-3,4-dihydroxy-4-methylpentyl]-11-hydroxy-7-(hydroxymethyl)-4,11-dimethyl-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate
PubChem CID: 163008328
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| Topological Polar Surface Area | 124.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 801.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,2E,4S,6Z,9E,11R)-4-[(3S)-3,4-dihydroxy-4-methylpentyl]-11-hydroxy-7-(hydroxymethyl)-4,11-dimethyl-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C25H38O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GFAQUYIQNBAVAL-ZLXIREJGSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.066 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.016 |
| Compound Name | [(1R,2E,4S,6Z,9E,11R)-4-[(3S)-3,4-dihydroxy-4-methylpentyl]-11-hydroxy-7-(hydroxymethyl)-4,11-dimethyl-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 450.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 450.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.8695464000000004 |
| Inchi | InChI=1S/C25H38O7/c1-17(2)15-22(29)32-21-10-13-24(5,12-9-20(28)23(3,4)30)11-7-18(16-26)19(27)8-14-25(21,6)31/h7-8,10,13-15,20-21,26,28,30-31H,9,11-12,16H2,1-6H3/b13-10+,14-8+,18-7-/t20-,21+,24+,25+/m0/s1 |
| Smiles | CC(=CC(=O)O[C@@H]1/C=C/[C@@](C/C=C(\C(=O)/C=C/[C@@]1(C)O)/CO)(C)CC[C@@H](C(C)(C)O)O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 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