2-Acetyl-4-[(5-butanoyl-2,6-dihydroxy-3-methyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
PubChem CID: 122197394
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3706850 |
|---|---|
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 985.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-acetyl-4-[(5-butanoyl-2,6-dihydroxy-3-methyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one |
| Prediction Hob | 1.0 |
| Target Id | NPT865 |
| Xlogp | 1.8 |
| Molecular Formula | C22H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RLRQRAWASDSJKZ-UHFFFAOYSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -1.881 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.018 |
| Compound Name | 2-Acetyl-4-[(5-butanoyl-2,6-dihydroxy-3-methyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 418.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6700404000000013 |
| Inchi | InChI=1S/C22H26O8/c1-6-7-13(24)15-17(26)9(2)16(25)11(18(15)27)8-12-19(28)14(10(3)23)21(30)22(4,5)20(12)29/h9,25,27-29H,6-8H2,1-5H3 |
| Smiles | CCCC(=O)C1=C(C(=C(C(C1=O)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)C)O)O |
| 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