2-Butanoyl-4-[(3-butanoyl-2-hydroxy-4-methoxy-5-methyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
PubChem CID: 122197397
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3706854 |
|---|---|
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-butanoyl-4-[(3-butanoyl-2-hydroxy-4-methoxy-5-methyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one |
| Prediction Hob | 0.0 |
| Target Id | NPT865 |
| Xlogp | 3.0 |
| Molecular Formula | C25H32O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YUOUWZBUEKTATK-UHFFFAOYSA-N |
| Fcsp3 | 0.52 |
| Logs | -2.439 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.796 |
| Compound Name | 2-Butanoyl-4-[(3-butanoyl-2-hydroxy-4-methoxy-5-methyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 460.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.117242600000001 |
| Inchi | InChI=1S/C25H32O8/c1-7-9-15(26)17-20(29)13(19(28)12(3)22(17)33-6)11-14-21(30)18(16(27)10-8-2)24(32)25(4,5)23(14)31/h12,29-31H,7-11H2,1-6H3 |
| Smiles | CCCC(=O)C1=C(C(C(=O)C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)C)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dryopteris Crassirhizoma (Plant) Rel Props:Source_db:cmaup_ingredients