Albaspidin
PubChem CID: 42738
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| Compound Synonyms | ALBASPIDIN, Albaspidin BB, 58409-52-2, 644-61-1, NSC-112919, 2-butanoyl-4-[(5-butanoyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one, 4P3824690P, 2,5-Cyclohexadien-1-one, 2,2'-methylenebis(3,5-dihydroxy-4,4-dimethyl-6-(1-oxobutyl)-, 2,5-Cyclohexadien-1-one, 2,2'-methylenebis(6-butyryl-3,5-dihydroxy-4,4-dimethyl-, UNII-4P3824690P, ALBASPIDIN [MI], Oprea1_167830, SCHEMBL4962391, DTXSID80973960, DTXSID80982976, BTEFKZZSPZYUSO-UHFFFAOYSA-N, NSC112919, AKOS040750292, DS-003661, NS00094532, C20206, Q27260310, 2, 2,2'-methylenebis[6-butyryl-3,5-dihydroxy-4,4-dimethyl-, 2, 2,2'-methylenebis[3,5-dihydroxy-4,4-dimethyl-6-(1-oxobutyl)-, 2,2'-Methylenebis(6-butanoyl-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one), 2,5-Cyclohexadien-1-one,2,2-methylenebis[3,5-dihydroxy-4,4-dimethyl-6-(1-oxobutyl)-, 4,4'-Methylenebis(2-butanoyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one), 6,6'-methylenebis(2-butyryl-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CC2CCC(C)CC2)CC1 |
| Np Classifier Class | Dimeric phloroglucinols |
| Deep Smiles | CCCC=O)C=CO)C=CCC6=O))C)C))O))CC=CO)CC=O)C=C6O))C=O)CCC))))))C)C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Vinylogous acids |
| Scaffold Graph Node Level | OC1CCC(CC2CCC(O)CC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 976.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-butanoyl-4-[(5-butanoyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H32O8 |
| Scaffold Graph Node Bond Level | O=C1C=CC(CC2=CCC(=O)C=C2)=CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LERMFXSHTYHCCM-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.52 |
| Logs | -1.29 |
| Rotatable Bond Count | 8.0 |
| Logd | -1.096 |
| Synonyms | albaspidin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)C1=C(O)C(C)=C(O)CC1=O |
| Compound Name | Albaspidin |
| 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 | -4.076142600000001 |
| Inchi | InChI=1S/C25H32O8/c1-7-9-14(26)16-18(28)12(20(30)24(3,4)22(16)32)11-13-19(29)17(15(27)10-8-2)23(33)25(5,6)21(13)31/h28-31H,7-11H2,1-6H3 |
| Smiles | CCCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)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 Austriaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dryopteris Championii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dryopteris Chrysocoma (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481