Futoenone
PubChem CID: 9819306
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| Compound Synonyms | Futoenone, 19913-01-0, (1S,8S,10S,11R)-10-(1,3-benzodioxol-5-yl)-3-methoxy-11-methyl-7-oxatricyclo[6.3.1.01,6]dodeca-2,5-dien-4-one, (-)-Futoenone, CHEMBL295191, SCHEMBL3468519, CHEBI:132647, SXHVHWXETMBKPP-KXXATPMCSA-N, DTXSID201107665, HY-N3914, OAS 1136, BDBM50213210, AKOS032949051, DA-73593, CS-0024447, (2R,4R,5S,5aR)-rel-(-)-4-(1,3-benzodioxol-5-yl)-2,3,4,5- tetrahydro-7-methoxy-5-methyl-8H-2,5a-methano-benzoepin-8-one, (2S,4S,5R,5aS)-4-(1,3-Benzodioxol-5-yl)-2,3,4,5-tetrahydro-7-methoxy-5-methyl-8H-2,5a-methano-1-benzoxepin-8-one, (2S,4S,5R,5aS)-4-(2H-1,3-benzodioxol-5-yl)-7-methoxy-5-methyl-2,3,4,5-tetrahydro-8H-2,5a-methano-1-benzoxepin-8-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC23CC(CC(C4CCC5CCCC5C4)C2)CC3C1 |
| Np Classifier Class | Neolignans |
| Deep Smiles | COC=C[C@@]C[C@@H]OC5=CC9=O)))))C[C@@H][C@H]6C))cccccc6)OCO5 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Benzodioxoles |
| Scaffold Graph Node Level | OC1CCC23CC(CC(C4CCC5OCOC5C4)C2)OC3C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 652.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P08254, P03956, P14780 |
| Iupac Name | (1S,8S,10S,11R)-10-(1,3-benzodioxol-5-yl)-3-methoxy-11-methyl-7-oxatricyclo[6.3.1.01,6]dodeca-2,5-dien-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT567 |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H20O5 |
| Scaffold Graph Node Bond Level | O=C1C=CC23CC(CC(c4ccc5c(c4)OCO5)C2)OC3=C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SXHVHWXETMBKPP-KXXATPMCSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.45 |
| Logs | -4.79 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.967 |
| Synonyms | futoenone |
| Esol Class | Moderately soluble |
| Functional Groups | COC1=CCC(OC)=CC1=O, c1cOCO1 |
| Compound Name | Futoenone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 340.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 340.4 |
| 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 | -4.175725 |
| Inchi | InChI=1S/C20H20O5/c1-11-14(12-3-4-16-17(5-12)24-10-23-16)6-13-8-20(11)9-18(22-2)15(21)7-19(20)25-13/h3-5,7,9,11,13-14H,6,8,10H2,1-2H3/t11-,13+,14+,20-/m1/s1 |
| Smiles | C[C@@H]1[C@H](C[C@H]2C[C@@]13C=C(C(=O)C=C3O2)OC)C4=CC5=C(C=C4)OCO5 |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
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