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Plantasioside

PubChem CID: 44423103

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Compound Synonyms plantasioside, ((2S,4aR,6R,7S,8S,8aR)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano(2,3-b)(1,4)dioxin-6-yl)methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, [(2S,4aR,6R,7S,8S,8aR)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, CHEMBL228185, 1',2'-(beta-(3,4-Dihydroxyphenyl)-alpha,beta-dioxoethanol)-6'-O-caffeoyl-O-beta-D-glucopyranoside
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 175.0
Hydrogen Bond Donor Count 6.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC(CCC1CCCCC1)CCC1CCC2CC(C3CCCCC3)CCC2C1
Np Classifier Class Minor lignans
Deep Smiles O=COC[C@H]O[C@H]OC[C@@H]O[C@@H]6[C@H][C@@H]%10O))O))))cccccc6)O))O)))))))))))))/C=C/cccccc6)O))O
Heavy Atom Count 34.0
Classyfire Class Cinnamic acids and derivatives
Scaffold Graph Node Level OC(CCC1CCCCC1)OCC1CCC2OC(C3CCCCC3)COC2O1
Classyfire Subclass Hydroxycinnamic acids and derivatives
Isotope Atom Count 0.0
Molecular Complexity 717.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name [(2S,4aR,6R,7S,8S,8aR)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 0.5
Gsk 4 400 Rule False
Molecular Formula C23H24O11
Scaffold Graph Node Bond Level O=C(C=Cc1ccccc1)OCC1CCC2OC(c3ccccc3)COC2O1
Prediction Swissadme 0.0
Inchi Key PAPHRQZMDUSBBD-CILOSVJESA-N
Silicos It Class Soluble
Fcsp3 0.3478260869565217
Logs -2.655
Rotatable Bond Count 6.0
Logd 1.118
Synonyms plantasioside
Esol Class Soluble
Functional Groups CO, COC, CO[C@@H](C)OC, c/C=C/C(=O)OC, cO
Compound Name Plantasioside
Prediction Hob Swissadme 0.0
Exact Mass 476.132
Formal Charge 0.0
Monoisotopic Mass 476.132
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 476.4
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 False
Esol -2.955167270588236
Inchi InChI=1S/C23H24O11/c24-13-4-1-11(7-15(13)26)2-6-19(28)31-10-18-20(29)21(30)22-23(34-18)32-9-17(33-22)12-3-5-14(25)16(27)8-12/h1-8,17-18,20-27,29-30H,9-10H2/b6-2+/t17-,18-,20-,21+,22-,23-/m1/s1
Smiles C1[C@@H](O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O1)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)C4=CC(=C(C=C4)O)O
Nring 4.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 1.0
Egan Rule False
Np Classifier Superclass Lignans