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Narcissiflorine

PubChem CID: 162878

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Compound Synonyms Narcissiflorine, tarasaponin VI, 59252-95-8, (2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid, beta-D-Glucopyranosiduronic acid, (3beta)-17-carboxy-28-norolean-12-en-3-yl 4-O-alpha-L-arabinofuranosyl-, (2S,3S,4R,5R,6R)-6-(((3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)-3-((2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid, DTXSID50974681, HY-N6890, AKOS040739880, DA-67929, MS-31372, CS-0100498, F82432, 28-Hydroxy-28-oxoolean-12-en-3-yl 4-O-pentofuranosylhexopyranosiduronic acid
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 213.0
Hydrogen Bond Donor Count 7.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)CC2)C1
Np Classifier Class Oleanane triterpenoids
Deep Smiles OC[C@@H]O[C@H][C@@H][C@H]5O))O))O[C@@H][C@H]O[C@H][C@@H][C@H]6O))O))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C))))))))C=O)O
Heavy Atom Count 54.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1COC(OC2CCC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)OC2)C1
Classyfire Subclass Terpene glycosides
Isotope Atom Count 0.0
Molecular Complexity 1510.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 17.0
Iupac Name (2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.6
Gsk 4 400 Rule False
Molecular Formula C41H64O13
Scaffold Graph Node Bond Level C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CCC(OC5CCCO5)CO4)CCC3C2C1
Prediction Swissadme 0.0
Inchi Key DDHCJXBGKMDIFP-LLUWHUROSA-N
Silicos It Class Soluble
Fcsp3 0.902439024390244
Logs -4.447
Rotatable Bond Count 7.0
Logd 4.031
Synonyms narcissiflorine
Esol Class Poorly soluble
Functional Groups CC(=O)O, CC=C(C)C, CO, CO[C@@H](C)OC
Compound Name Narcissiflorine
Prediction Hob Swissadme 0.0
Exact Mass 764.435
Formal Charge 0.0
Monoisotopic Mass 764.435
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 764.9
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 17.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -7.024990000000004
Inchi InChI=1S/C41H64O13/c1-36(2)14-16-41(35(49)50)17-15-39(6)20(21(41)18-36)8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,39)7)52-34-29(46)27(44)30(31(54-34)32(47)48)53-33-28(45)26(43)22(19-42)51-33/h8,21-31,33-34,42-46H,9-19H2,1-7H3,(H,47,48)(H,49,50)/t21-,22-,23-,24+,25-,26-,27+,28+,29+,30-,31-,33-,34+,38-,39+,40+,41-/m0/s1
Smiles C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H](O7)CO)O)O)O)O
Nring 4.0
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 Amelanchier Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Anemone Narcissiflora (Plant) Rel Props:Reference:ISBN:9788185042114
  • 3. Outgoing r'ship FOUND_IN to/from Anisodus Tanguticus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Aralia Armata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Aralia Chinensis (Plant) Rel Props:Reference:ISBN:9788185042145
  • 6. Outgoing r'ship FOUND_IN to/from Aster Ageratoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Calea Pilosa (Plant) Rel Props:Source_db:npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Callerya Cinerea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Carlina Acanthifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Cineraria Geifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Delphinium Cashmerianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Eremostachys Moluccelloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Guarea Trichilioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Halocarpus Biformis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Helichrysum Davenportii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Heuchera Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Iochroma Australe (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Maytenus Hookeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Mussaenda Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Nepeta Multifida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Osmanthus Heterophyllus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Panax Papyrifer (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Petrorhagia Dubia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Pilocarpus Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Piper Sanctum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Plectranthus Purpuratus (Plant) Rel Props:Source_db:npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Pluchea Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Prunus Lusitanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Pteris Longipes (Plant) Rel Props:Source_db:npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Ranunculus Acris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Rhodiola Algida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Senecio Rupestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Stevia Connata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Tephrosia Pumila (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 35. Outgoing r'ship FOUND_IN to/from Tephrosia Vogelii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 36. Outgoing r'ship FOUND_IN to/from Thaminophyllum Multiflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 37. Outgoing r'ship FOUND_IN to/from Vicia Benghalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 38. Outgoing r'ship FOUND_IN to/from Vitis Silvestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 39. Outgoing r'ship FOUND_IN to/from Walsura Tubulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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