4-[(5-Butanoyl-2,6-dihydroxy-3-methyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one
PubChem CID: 122197395
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3706851 |
|---|---|
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(5-butanoyl-2,6-dihydroxy-3-methyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one |
| Prediction Hob | 1.0 |
| Target Id | NPT865 |
| Xlogp | 2.3 |
| Molecular Formula | C23H28O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PUHDJUSDAREDFP-UHFFFAOYSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -1.934 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.273 |
| Compound Name | 4-[(5-Butanoyl-2,6-dihydroxy-3-methyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 432.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.987107800000001 |
| Inchi | InChI=1S/C23H28O8/c1-6-8-14(25)15-18(27)10(3)17(26)11(19(15)28)9-12-20(29)16(13(24)7-2)22(31)23(4,5)21(12)30/h10,26,28-30H,6-9H2,1-5H3 |
| Smiles | CCCC(=O)C1=C(C(=C(C(C1=O)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)CC)(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