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6-Feruloylcatalpol

PubChem CID: 24121289

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Compound Synonyms 6-Feruloylcatalpol, 770721-33-0, 6-O-feruloylcatalpol, 6''-O-trans-Feruloylcatalpol, CHEBI:69800, [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, 6-O-trans-Feruloylcatalpol, 6-O-E-Feruloylcatalpol, Amphicoside III, MEGxp0_001245, CHEMBL2332349, ACon1_001535, DTXSID001346770, HY-N2712, AKOS032948187, FS-9027, NCGC00180405-01, NCGC00180405-03, AC-34418, DA-49927, CS-0023183, NS00097558, E88807, Q27138141, [(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 197.0
Hydrogen Bond Donor Count 6.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC(CCC1CCCCC1)CC1C2CC2C2C(CC3CCCCC3)CCCC12
Np Classifier Class Iridoids monoterpenoids
Deep Smiles OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]CO))O[C@H]3[C@H]6OC=O)/C=C/cccccc6)OC)))O))))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 38.0
Classyfire Class Cinnamic acids and derivatives
Scaffold Graph Node Level OC(CCC1CCCCC1)OC1C2CCOC(OC3CCCCO3)C2C2OC12
Classyfire Subclass Hydroxycinnamic acids and derivatives
Isotope Atom Count 0.0
Molecular Complexity 912.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 11.0
Uniprot Id n.a.
Iupac Name [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp -0.9
Gsk 4 400 Rule False
Molecular Formula C25H30O13
Scaffold Graph Node Bond Level O=C(C=Cc1ccccc1)OC1C2C=COC(OC3CCCCO3)C2C2OC12
Prediction Swissadme 0.0
Inchi Key RMSKZOXJAHOIER-GGKKSNITSA-N
Silicos It Class Soluble
Fcsp3 0.56
Logs -2.825
Rotatable Bond Count 9.0
Logd 0.13
Synonyms 6-feruloylcatalpol, 6’-(4-hydroxy-3-methoxycinnamoyl) catalpol (picroside iii), picroside 3, picroside iii, picrosides iii
Esol Class Soluble
Functional Groups CO, CO[C@H](C)O[C@H]1CCC=CO1, C[C@]1(C)O[C@H]1C, c/C=C/C(=O)OC, cO, cOC
Compound Name 6-Feruloylcatalpol
Prediction Hob Swissadme 0.0
Exact Mass 538.169
Formal Charge 0.0
Monoisotopic Mass 538.169
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 538.5
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 False
Esol -2.10935450526316
Inchi InChI=1S/C25H30O13/c1-33-14-8-11(2-4-13(14)28)3-5-16(29)36-21-12-6-7-34-23(17(12)25(10-27)22(21)38-25)37-24-20(32)19(31)18(30)15(9-26)35-24/h2-8,12,15,17-24,26-28,30-32H,9-10H2,1H3/b5-3+/t12-,15-,17-,18-,19+,20-,21+,22+,23+,24+,25-/m1/s1
Smiles COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
Nring 5.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 1.0
Egan Rule False
Np Classifier Superclass Monoterpenoids

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