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Uscharidin

PubChem CID: 441874

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Compound Synonyms Uscharidin, 24321-47-9, CHEBI:9913, USCHARIDIN [MI], 2GU13C5298, UNII-2GU13C5298, (1S,3R,5S,7R,10R,12R,14R,15S,18R,19R,22S,23R)-10,22-dihydroxy-7,18-dimethyl-9-oxo-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde, BRN 0072200, 4-18-00-03125 (Beilstein Handbook Reference), (2.ALPHA.,3.BETA.,5.ALPHA.)-14-HYDROXY-19-OXO-2,3-(((2S,3R,6R)-TETRAHYDRO-3-HYDROXY-6-METHYL-4-OXO-2H-PYRAN-3,2-DIYL)BIS(OXY))CARD-20(22)-ENOLIDE, 14-Hydroxy-19-oxo-2,3-((tetrahydro-3-hydroxy-6-methyl-4-oxo-2H-pyran-3,2-diyl)bis(oxy))card-20(22)-enolide (2alpha(2S,3R,6R),3beta,5alpha)-, CARD-20(22)-ENOLIDE, 14-HYDROXY-19-OXO-2,3-(((2S,3R,6R)-TETRAHYDRO-3-HYDROXY-6-METHYL-4-OXO-2H-PYRAN-3,2-DIYL)BIS(OXY))-, (2.ALPHA.,3.BETA.,5.ALPHA.)-, Card-20(22)-enolide, 14-hydroxy-19-oxo-2,3-((tetrahydro-3-hydroxy-6-methyl-4-oxo-2H-pyran-3,2-diyl)bis(oxy))-, (2alpha(2S,3R,6R),3beta,5alpha)-, (1S,3R,5S,7R,10R,12R,14R,15S,18R,19R,22S,23R)-10,22-dihydroxy-7,18-dimethyl-9-oxo-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo(12.11.0.03,12.05,10.015,23.018,22)pentacosane-14-carbaldehyde, C08883, CHEMBL449207, SCHEMBL2207486, DTXSID30947156, BDBM50277172, NS00093745, Q27108515, (2ALPHA,3BETA,5ALPHA)-14-HYDROXY-19-OXO-2,3-(((2S,3R,6R)-TETRAHYDRO-3-HYDROXY-6-METHYL-4-OXO-2H-PYRAN-3,2-DIYL)BIS(OXY))CARD-20(22)-ENOLIDE, 3a,11a-Dihydroxy-9,15a-dimethyl-11-oxo-1-(5-oxo-2,5-dihydrofuran-3-yl)icosahydro-7aH,13aH-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxine-13a-carbaldehyde, CARD-20(22)-ENOLIDE, 14-HYDROXY-19-OXO-2,3-(((2S,3R,6R)-TETRAHYDRO-3-HYDROXY-6-METHYL-4-OXO-2H-PYRAN-3,2-DIYL)BIS(OXY))-, (2ALPHA,3BETA,5ALPHA)-
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 129.0
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CCC(C2CCC3C2CCC2C4CC5CC6C(C)CCCC6CC5CC4CCC23)C1
Np Classifier Class Cardenolides
Deep Smiles O=C[C@]C[C@H]O[C@@]O)C=O)C[C@H]O[C@H]6O[C@@H]%10C[C@@H]%14CC[C@@H][C@@H]%18CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))))))C
Heavy Atom Count 38.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level OC1CC(C2CCC3C2CCC2C4CC5OC6C(O)CCOC6OC5CC4CCC23)CO1
Classyfire Subclass Steroid lactones
Isotope Atom Count 0.0
Molecular Complexity 1100.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 12.0
Uniprot Id P46531
Iupac Name (1S,3R,5S,7R,10R,12R,14R,15S,18R,19R,22S,23R)-10,22-dihydroxy-7,18-dimethyl-9-oxo-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 0.9
Gsk 4 400 Rule False
Molecular Formula C29H38O9
Scaffold Graph Node Bond Level O=C1C=C(C2CCC3C2CCC2C4CC5OC6C(=O)CCOC6OC5CC4CCC23)CO1
Prediction Swissadme 0.0
Inchi Key YOCULAYFPPWLRI-OLEQQPCLSA-N
Silicos It Class Soluble
Fcsp3 0.8275862068965517
Logs -4.252
Rotatable Bond Count 2.0
Logd 3.146
Synonyms uscharidin
Esol Class Soluble
Functional Groups CC1=CC(=O)OC1, CC=O, CO, O=C1CCO[C@H]2OCCO[C@@]12O
Compound Name Uscharidin
Prediction Hob Swissadme 0.0
Exact Mass 530.252
Formal Charge 0.0
Monoisotopic Mass 530.252
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 530.6
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.590006800000002
Inchi InChI=1S/C29H38O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-22,25,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,25+,26-,27-,28+,29+/m1/s1
Smiles C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O
Nring 7.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Steroids

  • 1. Outgoing r'ship FOUND_IN to/from Anemone Narcissiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Asclepias Curassavica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Calotropis Gigantea (Plant) Rel Props:Source_db:npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Calotropis Procera (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788172361150; ISBN:9788185042053
  • 5. Outgoing r'ship FOUND_IN to/from Hyperbaena Columbica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Pergularia Daemia (Plant) Rel Props:Reference:ISBN:9788172361150
  • 7. Outgoing r'ship FOUND_IN to/from Viburnum Grandifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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