Xanthinin
PubChem CID: 160533
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| Compound Synonyms | Xanthinin, 153483-31-9, Xanthumin, 580-49-4, Ksantinin, [1-(7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl)-3-oxobutyl] acetate, NSC136705, 6-(1-(Acetyloxy)-3-oxobutyl)-3,3a,4,7,8,8a-hexahydro-7-methyl-3-methylene-2H-cyclohepta(b)furan-2-one, 6-(1-Acetoxy-3-oxobutyl)-3,3a,4,7,8,8a-hexahydro-7-methyl-3-methylene-2H-cyclohepta[b]furan-2-one, 6-[1-(Acetyloxy)-3-oxobutyl]-3,3a,4,7,8,8a-hexahydro-7-methyl-3-methylene-2H-cyclohepta[b]furan-2-one, 1-(7-Methyl-3-methylene-2-oxo-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-6-yl)-3-oxobutyl acetate, CHEMBL1982362, DPSCQKGSAHTWSP-UHFFFAOYSA-N, DTXSID701113283, DGA48331, AKOS015909568, NSC-136705, DA-79002, NCI60_000833, [1-(7-methyl-3-methylene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl)-3-oxo-butyl] acetate, 1-(7-Methyl-3-methylene-2-oxo-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-6-yl)-3-oxobutyl acetate #, 17954-90-4, 2H-Cyclohepta[b]furan-2-one, 6-[(1R)-1-(acetyloxy)-3-oxobutyl]-3,3a,4,7,8,8a-hexahydro-7-methyl-3-methylene-, (3aR,7S,8aR)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCCC2C1C |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | CC=O)CCC=CCCCCC7C)))OC=O)C5=C)))))))))OC=O)C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CCCCCC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 545.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [1-(7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl)-3-oxobutyl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H22O5 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CCC=CCC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DPSCQKGSAHTWSP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5882352941176471 |
| Logs | -2.444 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.555 |
| Synonyms | xanthinin |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CC(C)=O, CC=C(C)C, COC(C)=O |
| Compound Name | Xanthinin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 306.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.2788196000000003 |
| Inchi | InChI=1S/C17H22O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9,14-16H,3,6-8H2,1-2,4H3 |
| Smiles | CC1CC2C(CC=C1C(CC(=O)C)OC(=O)C)C(=C)C(=O)O2 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Cavanillesii (Plant) Rel Props:Reference:ISBN:9770976605004 - 2. Outgoing r'ship
FOUND_INto/from Xanthium Orientale (Plant) Rel Props:Reference:ISBN:9770976605004 - 3. Outgoing r'ship
FOUND_INto/from Xanthium Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Xanthium Spinosum (Plant) Rel Props:Reference:ISBN:9788172363093 - 5. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Reference:ISBN:9788185042053; ISBN:9788185042084