p-Aspidin
PubChem CID: 13808
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| Compound Synonyms | p-Aspidin, p-Aspidin BB, Paraaspidin, 989-54-8, 2-butanoyl-4-[(3-butanoyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one, Butyrophenone, 3'-((5-butyryl-2,4-dihydroxy-3,3-dimethyl-6-oxo-1,4-cyclohexadien-1-yl)methyl)-2',6'-dihydroxy-4'-methoxy-5'-methyl-, 2,5-Cyclohexadien-1-one, 2-[[2,4-dihydroxy-6-methoxy-5-methyl-3-(1-oxobutyl)phenyl]methyl]-3,5-dihydroxy-4,4-dimethyl-6-(1-oxobutyl)-, BRN 2230587, Para-aspidin, para-Aspidin BB, Butyrophenone, 3'-[(5-butyryl-2,4-dihydroxy-3,3-dimethyl-6-oxo-1,4-cyclohexadien-1-yl)methyl]-2',6'-dihydroxy-4'-methoxy-5'-methyl-, PEU4NN4UZ8, 3-08-00-04399 (Beilstein Handbook Reference), DTXSID60912998, CMKHZPXDAXVNES-UHFFFAOYSA-N, 2-[[2,4-Dihydroxy-6-methoxy-5-methyl-3-(1-oxobutyl)phenyl]methyl]-3,5-dihydroxy-4,4-dimethyl-6-(1-oxobutyl)-2,5-cyclohexadien-1-one, 2-Butyryl-6-(3-butyryl-2,4-dihydroxy-6-methoxy-5-methylbenzyl)-3,5-dihydroxy-4,4-dimethyl-2,5-cyclohexadien-1-one # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Dimeric phloroglucinols |
| Deep Smiles | CCCC=O)C=CO)C=CCC6=O))C)C))O))CccO)cC=O)CCC))))ccc6OC)))C))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCC(CC2CCCCC2)CC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 852.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-butanoyl-4-[(3-butanoyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H32O8 |
| Scaffold Graph Node Bond Level | O=C1C=CC(Cc2ccccc2)=CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RHHXCNHESMAVTJ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.48 |
| Logs | -2.607 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.979 |
| Synonyms | para-aspidin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)C1=C(O)C(C)=C(O)CC1=O, cC(C)=O, cO, cOC |
| Compound Name | p-Aspidin |
| 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 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.831388054545456 |
| Inchi | InChI=1S/C25H32O8/c1-7-9-15(26)17-19(28)12(3)22(33-6)13(20(17)29)11-14-21(30)18(16(27)10-8-2)24(32)25(4,5)23(14)31/h28-31H,7-11H2,1-6H3 |
| Smiles | CCCC(=O)C1=C(C(=C(C(=C1O)C)OC)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phloroglucinols |
- 1. Outgoing r'ship
FOUND_INto/from Dryopteris Crassirhizoma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dryopteris Marginata (Plant) Rel Props:Reference:ISBN:9788185042084