Cubebinone
PubChem CID: 91724200
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| Compound Synonyms | Cubebinone, BFDODNWEBMWJIS-JKSUJKDBSA-N, CHEBI:191784, DTXSID801109271, (3R,4R)-3-((7-Methoxybenzo[d][1,3]dioxol-5-yl)methyl)-4-(3,4,5-trimethoxybenzyl)dihydrofuran-2(3H)-one, (3R,4R)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one, (3R,4R)-Dihydro-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]-2(3H)-furanone, 101751-71-7, 2(3H)-Furanone, dihydro-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]-, (3R,4R)-, 2(3H)-Furanone, dihydro-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]-, (3R-trans)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 81.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CC2CCCCC2)C1CC1CCC2CCCC2C1 |
| Np Classifier Class | Dibenzylbutyrolactone lignans |
| Deep Smiles | COcccC[C@H]COC=O)[C@@H]5CcccOC))ccc6)OCO5)))))))))))))))ccc6OC)))OC |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Furanoid lignans |
| Scaffold Graph Node Level | OC1OCC(CC2CCCCC2)C1CC1CCC2OCOC2C1 |
| Classyfire Subclass | Tetrahydrofuran lignans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 586.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4R)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H26O8 |
| Scaffold Graph Node Bond Level | O=C1OCC(Cc2ccccc2)C1Cc1ccc2c(c1)OCO2 |
| Inchi Key | BFDODNWEBMWJIS-JKSUJKDBSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | (-)-cubebinone, cubebinone |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O, c1cOCO1, cOC |
| Compound Name | Cubebinone |
| Exact Mass | 430.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 430.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H26O8/c1-25-17-7-13(8-18(26-2)21(17)28-4)5-15-11-29-23(24)16(15)6-14-9-19(27-3)22-20(10-14)30-12-31-22/h7-10,15-16H,5-6,11-12H2,1-4H3/t15-,16+/m0/s1 |
| Smiles | COC1=CC(=CC2=C1OCO2)C[C@@H]3[C@H](COC3=O)CC4=CC(=C(C(=C4)OC)OC)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Piper Cubeba (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279