Xanthatin
PubChem CID: 5281511
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Xanthatin, 26791-73-1, (-)-Xanthatin, (3aR,7S,8aS)-7-methyl-3-methylidene-6-[(E)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one, (3aR,7S,8aS)-7-Methyl-3-methylene-6-((E)-3-oxobut-1-en-1-yl)-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-2-one, CHEBI:10058, 298X1N12LS, CHEMBL404466, UNII-298X1N12LS, Xanthatin (2), MFCD17214852, C09601, XANTHATIN [MI], XANTHATIN, (-)-, BDBM233119, DTXSID001317668, BBA79173, HY-N3032, AKOS037514876, AC-34070, BS-50231, DA-78999, CS-0023046, NS00094049, Q27108568, (3aR,7S,8aS)-7-methyl-3-methylidene-6-[(1E)-3-oxobut-1-en-1-yl]-2H,3H,3aH,4H,7H,8H,8aH-cyclohepta[b]furan-2-one, 2H-CYCLOHEPTA(B)FURAN-2-ONE, 3,3A,4,7,8,8A-HEXAHYDRO-7-METHYL-3-METHYLENE-6-((1E)-3-OXO-1-BUTEN-1-YL)-, (3AR,7S,8AS)-, 3,3a,4,7,8,8a-Hexahydro-7-methyl-3-methylene-6-(3-oxo-1-butenyl)-2H-cyclohepta(b)furan-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCCC2C1C |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | CC=O)/C=C/C=CC[C@H][C@H]C[C@@H]7C)))OC=O)C5=C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CCCCCC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 456.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3aR,7S,8aS)-7-methyl-3-methylidene-6-[(E)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O3 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CCC=CCC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RBRPTFMVULVGIC-ZTIIIDENSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4666666666666667 |
| Logs | -2.535 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.576 |
| Synonyms | xanthatin |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CC=C(C)/C=C/C(C)=O |
| Compound Name | Xanthatin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 246.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.5643971999999997 |
| Inchi | InChI=1S/C15H18O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,13-14H,3,7-8H2,1-2H3/b5-4+/t9-,13+,14-/m0/s1 |
| Smiles | C[C@H]1C[C@H]2[C@H](CC=C1/C=C/C(=O)C)C(=C)C(=O)O2 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Spinosum (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all