(2Z,6E,10E)-6,10-dimethyl-12-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid
PubChem CID: 9802458
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4064412, SCHEMBL7879221, BDBM50267967 |
|---|---|
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 869.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2Z,6E,10E)-6,10-dimethyl-12-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid |
| Prediction Hob | 0.0 |
| Target Id | NPT740 |
| Xlogp | 6.6 |
| Molecular Formula | C27H36O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IKUIJYZNRMQNBM-FWXQPYBBSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.68 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.667 |
| Compound Name | (2Z,6E,10E)-6,10-dimethyl-12-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 424.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.814952600000002 |
| Inchi | InChI=1S/C27H36O4/c1-19(2)9-6-13-23(27(30)31)14-8-12-20(3)10-7-11-21(4)15-16-24-18-25(28)17-22(5)26(24)29/h9-10,14-15,17-18H,6-8,11-13,16H2,1-5H3,(H,30,31)/b20-10+,21-15+,23-14- |
| Smiles | CC1=CC(=O)C=C(C1=O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(/CCC=C(C)C)\C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycopus Lucidus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rhamnus Virgata (Plant) Rel Props:Source_db:cmaup_ingredients