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Plantarenaloside

PubChem CID: 155882

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Compound Synonyms Yuheinoside, Plantarenaloside, 72396-01-1, UNII-4N6D873D7C, 4N6D873D7C, (-)-PLANTARENALOSIDE, Cyclopenta(c)pyran-4-carboxaldehyde, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a-hydroxy-7-methyl-, (1S,4aR,7R,7aR)-, (1S,4aR,7R,7aR)-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde, CYCLOPENTA(C)PYRAN-4-CARBOXALDEHYDE, 1-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,4A,5,6,7,7A-HEXAHYDRO-4A-HYDROXY-7-METHYL-, (1S,4AR,7R,7AR)-, CYCLOPENTA(C)PYRAN-4-CARBOXALDEHYDE, 1-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,4A,5,6,7,7A-HEXAHYDRO-4A-HYDROXY-7-METHYL-, (1S-(1.ALPHA.,4A.ALPHA.,7.BETA.,7A.ALPHA.))-, Cyclopenta(c)pyran-4-carboxaldehyde, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a-hydroxy-7-methyl-, (1S-(1alpha,4aalpha,7beta,7aalpha))-, Yuheiside, (1S,4aR,7R,7aR)-4a-hydroxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-5,6,7,7a-tetrahydro-1H-cyclopenta(c)pyran-4-carbaldehyde, Plantarenaloside (Yuheinoside), CHEMBL3622814, DTXSID00993185, HY-N1057, AKOS040762519, FP65960, FS-8991, DA-79055, CS-0016337, NS00093967, Q27260207, 4-Formyl-4a-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl hexopyranoside
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 146.0
Hydrogen Bond Donor Count 5.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CC2CCCC3CCCC32)CC1
Np Classifier Class Iridoids monoterpenoids
Deep Smiles OC[C@H]O[C@@H]O[C@@H]OC=C[C@@][C@H]6[C@H]C)CC5))))O))C=O)))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 25.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC(OC2OCCC3CCCC32)OC1
Classyfire Subclass Terpene glycosides
Isotope Atom Count 0.0
Molecular Complexity 538.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Uniprot Id P23219, P35354
Iupac Name (1S,4aR,7R,7aR)-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp -1.3
Gsk 4 400 Rule True
Molecular Formula C16H24O9
Scaffold Graph Node Bond Level C1=CC2CCCC2C(OC2CCCCO2)O1
Prediction Swissadme 0.0
Inchi Key QCCRICPXIMDIGF-FHZCTKOVSA-N
Silicos It Class Soluble
Fcsp3 0.8125
Logs -1.908
Rotatable Bond Count 4.0
Logd -0.05
Synonyms plantarenaloside, plantarenaloside (iridoid glucoside)
Esol Class Very soluble
Functional Groups CO, CO[C@H](C)O[C@H]1CCC(C=O)=CO1
Compound Name Plantarenaloside
Prediction Hob Swissadme 0.0
Exact Mass 360.142
Formal Charge 0.0
Monoisotopic Mass 360.142
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 360.36
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -0.9723258000000004
Inchi InChI=1S/C16H24O9/c1-7-2-3-16(22)8(4-17)6-23-14(10(7)16)25-15-13(21)12(20)11(19)9(5-18)24-15/h4,6-7,9-15,18-22H,2-3,5H2,1H3/t7-,9-,10+,11-,12+,13-,14+,15+,16+/m1/s1
Smiles C[C@@H]1CC[C@]2([C@@H]1[C@@H](OC=C2C=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Monoterpenoids

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