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Pedunculoside

PubChem CID: 14286954

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Compound Synonyms Pedunculoside, 42719-32-4, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate, Urs-12-en-28-oic acid, 3,19,23-trihydroxy-, beta-D-glucopyranosyl ester, (3beta,4alpha)-, Peduncloside II, (2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl (1R,2R,4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylate, ((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate, MFCD01632712, Pedunculosyl-3,23-O-acetalcyclohexanone, Pedunculoside (Standard), CHEMBL508539, HY-N0458R, DTXSID30962647, CHEBI:228895, HY-N0458, s9501, AKOS037514772, CCG-270330, FP65835, AS-56458, DA-66543, CS-0008985, 3,9,23-Trihydroxy-12-ursen-28-oic acid glycopyranosyl ester, (2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL (1R,2R,4AS,6AS,6BR,8AR,9R,10S,12AR,12BR,14BS)-1,10-DIHYDROXY-9-(HYDROXYMETHYL)-1,2,6A,6B,9,12A-HEXAMETHYL-2,3,4,5,6,7,8,8A,10,11,12,12B,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLATE
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 177.0
Hydrogen Bond Donor Count 7.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2
Np Classifier Class Ursane and Taraxastane triterpenoids
Deep Smiles OC[C@H]O[C@@H]OC=O)[C@]CC[C@H][C@@][C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)CC[C@@H][C@@]6C)CO)))O))))))))))))))C)O))C)))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 46.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2
Classyfire Subclass Terpene glycosides
Isotope Atom Count 0.0
Molecular Complexity 1240.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 16.0
Iupac Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.5
Gsk 4 400 Rule False
Molecular Formula C36H58O10
Scaffold Graph Node Bond Level O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCCCC4CCC3C1CC2
Prediction Swissadme 0.0
Inchi Key LARPFJIXBULVPK-FBAXZNBGSA-N
Silicos It Class Soluble
Fcsp3 0.9166666666666666
Logs -3.813
Rotatable Bond Count 5.0
Logd 2.818
Synonyms pedunculoside
Esol Class Moderately soluble
Functional Groups CC(=O)O[C@@H](C)OC, CC=C(C)C, CO
Compound Name Pedunculoside
Prediction Hob Swissadme 0.0
Exact Mass 650.403
Formal Charge 0.0
Monoisotopic Mass 650.403
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 650.8
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 16.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -5.725070000000004
Inchi InChI=1S/C36H58O10/c1-19-9-14-36(30(43)46-29-27(42)26(41)25(40)21(17-37)45-29)16-15-33(4)20(28(36)35(19,6)44)7-8-23-31(2)12-11-24(39)32(3,18-38)22(31)10-13-34(23,33)5/h7,19,21-29,37-42,44H,8-18H2,1-6H3/t19-,21-,22-,23-,24+,25-,26+,27-,28-,29+,31+,32+,33-,34-,35-,36+/m1/s1
Smiles C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Nring 6.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Triterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Adinandra Nitida (Plant) Rel Props:Source_db:npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Aralidium Pinnatifidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Bersama Swinnyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Blainvillea Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Cheilanthes Marantae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Euphorbia Resinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Eurycoma Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Geigeria Schinzii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Goniothalamus Undulatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Helichrysum Angustifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Helichrysum Sutherlandii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Ilex Excelsa (Plant) Rel Props:Reference:ISBN:9770972795006
  • 13. Outgoing r'ship FOUND_IN to/from Ilex Pedunculosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Ilex Rotunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Leontice Kiangnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Lophocereus Marginatus (Plant) Rel Props:Source_db:npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Nemuaron Humboldtii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Ophryosporus Charua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Pachycereus Pringlei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Papaver Radicatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Peganum Harmala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Pinus Glauca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Prosopis Kuntzei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Pteris Spinulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Sideroxylon Tomentosum (Plant) Rel Props:Source_db:npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Stenocereus Thurberi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Taraxacum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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