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(2S)-1-[(2E)-2-[(2R)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate

PubChem CID: 6325438

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Compound Synonyms (2S)-1-[(2E)-2-[(2R)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate, C08551, CHEBI:5985, AT38698, Q27106961
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 249.0
Hydrogen Bond Donor Count 8.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CCC2CCC3CC(CC4CCCCC4)CCC23)CC1
Np Classifier Class Betalain alkaloids
Deep Smiles OC[C@H]O[C@@H]OcccC[C@H]/[N+]=CC=C/C[C@@H]NC=C/6)C=O)O))))C=O)O)))))))/c5cc9O)))))C=O)[O-]))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 39.0
Classyfire Class Betalains
Scaffold Graph Node Level C1CCC(OC2CCC3C(CCN3CCC3CCNCC3)C2)OC1
Classyfire Subclass Betacyanins and derivatives
Isotope Atom Count 0.0
Molecular Complexity 1070.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name (2S)-1-[(2E)-2-[(2R)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Alkaloids and derivatives
Xlogp -0.9
Gsk 4 400 Rule False
Molecular Formula C24H26N2O13
Scaffold Graph Node Bond Level C1=CC(=CC=[N+]2CCc3cc(OC4CCCCO4)ccc32)CCN1
Prediction Swissadme 0.0
Inchi Key DHHFDKNIEVKVKS-RYGANQNKSA-N
Silicos It Class Soluble
Fcsp3 0.4166666666666667
Logs -3.281
Rotatable Bond Count 6.0
Logd 3.58
Synonyms isobetanin
Esol Class Moderately soluble
Functional Groups CC(=O)O, CC(=O)[O-], CO, c/[N+](C)=C/C=C1/C=C(C(=O)O)NCC1, cO, cO[C@@H](C)OC
Compound Name (2S)-1-[(2E)-2-[(2R)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate
Prediction Hob Swissadme 0.0
Exact Mass 550.143
Formal Charge 0.0
Monoisotopic Mass 550.143
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 550.5
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 False
Esol -1.9534787538461567
Inchi InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/t12-,14+,17-,18-,19+,20-,24-/m1/s1
Smiles C\1[C@@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)[O-])C(=O)O)C(=O)O
Nring 4.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 1.0
Egan Rule False
Np Classifier Superclass Tyrosine alkaloids

  • 1. Outgoing r'ship FOUND_IN to/from Acronychia Pedunculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Amaranthus Retroflexus (Plant) Rel Props:Reference:ISBN:9788172360481
  • 3. Outgoing r'ship FOUND_IN to/from Artemisia Sieversiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Beta Vulgaris (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15137842
  • 5. Outgoing r'ship FOUND_IN to/from Corydalis Longipes (Plant) Rel Props:Source_db:npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Mesembryanthemum Edule (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Ophiorrhiza Liukiuensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Opuntia Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Portulaca Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Portulaca Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Portulaca Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Sabal Peregrina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Stachys Affinis (Plant) Rel Props:Source_db:npass_chem_all
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