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Podorhizol

PubChem CID: 9931715

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Compound Synonyms Podorhizol, CHEBI:37394, (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(S)-hydroxy(3,4,5-trimethoxyphenyl)methyl]dihydrofuran-2(3H)-one, (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(S)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one, NSC 283790, 17187-78-9, (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-((S)-hydroxy(3,4,5-trimethoxyphenyl)methyl)dihydrofuran-2(3H)-one, (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-((S)-hydroxy-(3,4,5-trimethoxyphenyl)methyl)oxolan-2-one, CHEMBL512541, SCHEMBL4740063, DTXSID701108349, 2(3H)-Furanone, 4-(1,3-benzodioxol-5-ylmethyl)dihydro-3-(hydroxy(3,4,5-trimethoxyphenyl)methyl)-, (3S-(3alpha(R*),4beta))-, Q27117133, (3 alpha(R*),4 beta)-(+-)-4-(1,3-benzodioxol-5-ylmethyl)-dihydro-3-(hydroxy(3,4,5-trimethoxyphenyl)methyl)-2(3H)-furanone, rel-(3R,4S)-4-(1,3-Benzodioxol-5-ylmethyl)dihydro-3-[(R)-hydroxy(3,4,5-trimethoxyphenyl)methyl]-2(3H)-furanone
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 92.7
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CCC(CC2CCC3CCCC3C2)C1CC1CCCCC1
Np Classifier Class Arylnaphthalene and aryltetralin lignans, Dibenzylbutyrolactone lignans
Deep Smiles COcccccc6OC)))OC))))[C@H][C@H]C=O)OC[C@@H]5Ccccccc6)OCO5))))))))))))))O
Heavy Atom Count 30.0
Classyfire Class Furanoid lignans
Scaffold Graph Node Level OC1OCC(CC2CCC3OCOC3C2)C1CC1CCCCC1
Classyfire Subclass Tetrahydrofuran lignans
Isotope Atom Count 0.0
Molecular Complexity 571.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(S)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lignans, neolignans and related compounds
Xlogp 3.2
Gsk 4 400 Rule False
Molecular Formula C22H24O8
Scaffold Graph Node Bond Level O=C1OCC(Cc2ccc3c(c2)OCO3)C1Cc1ccccc1
Prediction Swissadme 1.0
Inchi Key UNWCWBJEKCTIML-PNHOKKKMSA-N
Silicos It Class Moderately soluble
Fcsp3 0.4090909090909091
Logs -4.049
Rotatable Bond Count 7.0
Logd 2.656
Synonyms podorhizol
Esol Class Moderately soluble
Functional Groups CO, COC(C)=O, c1cOCO1, cOC
Compound Name Podorhizol
Prediction Hob Swissadme 1.0
Exact Mass 416.147
Formal Charge 0.0
Monoisotopic Mass 416.147
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 416.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.265541200000001
Inchi InChI=1S/C22H24O8/c1-25-17-8-13(9-18(26-2)21(17)27-3)20(23)19-14(10-28-22(19)24)6-12-4-5-15-16(7-12)30-11-29-15/h4-5,7-9,14,19-20,23H,6,10-11H2,1-3H3/t14-,19-,20+/m0/s1
Smiles COC1=CC(=CC(=C1OC)OC)[C@H]([C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4)O
Nring 4.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Lignans