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Yatein

PubChem CID: 442835

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Compound Synonyms Yatein, 40456-50-6, (-)-yatein, Dihydroanhydropodorhizol, (-)-deoxypodorhizone, Deoxypodorhizone, Deoxypodorhizon, CHEBI:4553, CHEMBL471067, DTXSID50193471, 2(3H)-Furanone, 4-(1,3-benzodioxol-5-ylmethyl)dihydro-3-((3,4,5-trimethoxyphenyl)methyl)-, trans-(-)-, (3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]tetrahydrofuran-2-one, 2(3H)-Furanone, 4-(1,3-benzodioxol-5-ylmethyl)dihydro-3-[(3,4,5-trimethoxyphenyl)methyl]-, (3R,4R)-, (3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one, (-)-trans-3-(3,4-Methylenedioxybenzyl)-2-(3,4,5-trimethoxybenzyl)butyrolactone, (3R,4R)-4-(1,3-Benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxybenzyl)dihydrofuran-2(3H)-one, (3R,4R)-4-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one, (3~{R},4~{R})-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one, (3R,4R)-4-(Benzo[d][1,3]dioxol-5-ylmethyl)-3-(3,4,5-trimethoxybenzyl)dihydrofuran-2(3H)-one, (3R,4R)-4-[(2H-1,3-benzodioxol-5-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one, 2(3H)-Furanone, 4-(1,3-benzodioxol-5-ylmethyl)dihydro-3-[(3,4,5-trimethoxyphenyl)methyl]-, (3R-trans)-, AC1L9DHE, (3R,4R)-4-((2H-1,3-benzodioxol-5-yl)methyl)-3-((3,4,5-trimethoxyphenyl)methyl)oxolan-2-one, (3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-((3,4,5-trimethoxyphenyl)methyl)tetrahydrofuran-2-one, (3R,4R)-4-(2H-1,3-benzodioxol-5-ylmethyl)-3-((3,4,5-trimethoxyphenyl)methyl)oxolan-2-one, (3R,4R)-4-(Benzo(d)(1,3)dioxol-5-ylmethyl)-3-(3,4,5-trimethoxybenzyl)dihydrofuran-2(3H)-one, 2(3H)-Furanone, 4-(1,3-benzodioxol-5-ylmethyl)dihydro-3-((3,4,5-trimethoxyphenyl)methyl)-, (3R,4R)-, 2(3H)-Furanone, 4-(1,3-benzodioxol-5-ylmethyl)dihydro-3-((3,4,5-trimethoxyphenyl)methyl)-, (3R-trans)-, YTN, SCHEMBL1037807, DTXCID60115962, HY-N1060, BDBM50241524, AKOS032948829, (3R)-3alpha-(3,4,5-Trimethoxybenzyl)-4beta-(1,3-benzodioxole-5-ylmethyl)tetrahydrofuran-2-one, DA-59212, MS-26796, RD4-6277, CS-0016340, G14087, Q27106408, (3r,4r)-4-(1,3-benzodioxol-5-ylmethyl) dihydro-3-[(3,4,5-trimethoxyphenyl)methyl]-2(3h)-furanone
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 72.5
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC(CC2CCC3CCCC3C2)C1CC1CCCCC1
Np Classifier Class Dibenzylbutyrolactone lignans
Deep Smiles COcccC[C@H]C=O)OC[C@@H]5Ccccccc6)OCO5)))))))))))))))ccc6OC)))OC
Heavy Atom Count 29.0
Classyfire Class Furanoid lignans
Scaffold Graph Node Level OC1OCC(CC2CCC3OCOC3C2)C1CC1CCCCC1
Classyfire Subclass Tetrahydrofuran lignans
Isotope Atom Count 0.0
Molecular Complexity 541.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id P00860, n.a., P08684, P10635
Iupac Name (3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lignans, neolignans and related compounds
Target Id NPT109, NPT110
Xlogp 3.8
Gsk 4 400 Rule False
Molecular Formula C22H24O7
Scaffold Graph Node Bond Level O=C1OCC(Cc2ccc3c(c2)OCO3)C1Cc1ccccc1
Prediction Swissadme 1.0
Inchi Key GMLDZDDTZKXJLU-JKSUJKDBSA-N
Silicos It Class Poorly soluble
Fcsp3 0.4090909090909091
Logs -4.995
Rotatable Bond Count 7.0
Logd 3.255
Synonyms (-)-yatein, (-)-yatein[(-)-deoxypodorhizon], (-)deoxypodorhizon, yatein
Esol Class Moderately soluble
Functional Groups COC(C)=O, c1cOCO1, cOC
Compound Name Yatein
Prediction Hob Swissadme 1.0
Exact Mass 400.152
Formal Charge 0.0
Monoisotopic Mass 400.152
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 400.4
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
Esol -4.529354296551725
Inchi InChI=1S/C22H24O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3/t15-,16+/m0/s1
Smiles COC1=CC(=CC(=C1OC)OC)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4
Nring 4.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Lignans