Diosbulbin E
PubChem CID: 329253
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| Compound Synonyms | Diosbulbin E, 67567-14-0, DIOSBULBIN-E, NSC310636, 8-(furan-3-yl)-3-hydroxy-10-methyl-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecane-6,15-dione, (2S)-2beta-(3-Furyl)-5,6,6abeta,7,10,11,11aalpha,11b-octahydro-6alpha-hydroxy-11bbeta-methyl-7beta,10beta-methano-2H-pyrano[4,3-g][3]benzoxepine-4,8(1H,4aalphaH)-dione, 8-(furan-3-yl)-3-hydroxy-10-methyl-7,14-dioxatetracyclo[11.2.1.0^{2,11}.0^{5,10}]hexadecane-6,15-dione, 8-(furan-3-yl)-3-hydroxy-10-methyl-7,14-dioxatetracyclo(11.2.1.0^(2,11).0^(5,10))hexadecane-6,15-dione, 8-(furan-3-yl)-3-hydroxy-10-methyl-7,14-dioxatetracyclo(11.2.1.02,11.05,10)hexadecane-6,15-dione, DTXSID10317090, CHEBI:175389, SCA56714, NSC-310636, 8-(uran-3-yl)-3-hydroxy-10-methyl-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecane-6,15-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 86.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC1C1CCC3C(C)CC(C4CCCC4)CC3C1C2 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | OCCCC=O)OCCC6CC%10CCCC6)OC5=O))))))))C)))cccoc5 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Naphthopyrans |
| Description | Constituent of Dioscorea bulbifera (air potato). Diosbulbin E is found in root vegetables. |
| Scaffold Graph Node Level | OC1OC2CC1C1CCC3C(O)OC(C4CCOC4)CC3C1C2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 605.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-(furan-3-yl)-3-hydroxy-10-methyl-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecane-6,15-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H22O6 |
| Scaffold Graph Node Bond Level | O=C1OC2CC1C1CCC3C(=O)OC(c4ccoc4)CC3C1C2 |
| Inchi Key | OEIFXOHVCYVTGK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | Diosbulbin E, Diosbulbin-e, diosbulbin e, diosbulbin-e |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O, coc |
| Compound Name | Diosbulbin E |
| Exact Mass | 346.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 346.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H22O6/c1-19-7-15(9-2-3-23-8-9)25-18(22)13(19)6-14(20)16-11-4-10(5-12(16)19)24-17(11)21/h2-3,8,10-16,20H,4-7H2,1H3 |
| Smiles | CC12CC(OC(=O)C1CC(C3C2CC4CC3C(=O)O4)O)C5=COC=C5 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Bulbifera (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279