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Alpha-Chaconine

PubChem CID: 442971

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Compound Synonyms alpha-Chaconine, 20562-03-2, Chaconine, .alpha.-Chaconine, UNII-5QOL0LIM81, 5QOL0LIM81, a-Chaconine, CCRIS 6509, BRN 0077396, .ALPHA.-CHACONINE [MI], DTXSID501016601, 4-21-00-01401 (Beilstein Handbook Reference), (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol, alpha-?Chaconine, .BETA.-D-GLUCOPYRANOSIDE, (3.BETA.)-SOLANID-5-EN-3-YL O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->2)-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->4))-, beta-D-Glucopyranoside, (3beta)-solanid-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(6-deoxy-alpha-L-mannopyranosyl-(1-4))-, alpha -Chaconine, (2S,3R,4R,5R,6S)-2-((2R,3R,4S,5S,6R)-4-hydroxy-2-(hydroxymethyl)-6-(((1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo(12.10.0.02,11.05,10.015,23.017,22)tetracos-4-en-7-yl)oxy)-5-((2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl)oxy-6-methyloxane-3,4,5-triol, (2S,3R,4R,5R,6S)-2-((2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-(((1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo(12.10.0.02,11.05,10.015,23.017,22)tetracos-4-en-7-yl)oxy)-5-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl)oxy-6-methyloxane-3,4,5-triol, (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol, (3b)-Solanid-5-en-3-yl O-6-deoxy-a-L-mannopyranosyl-(1-2)-O-(6-deoxy-a-L-mannopyranosyl-(1-4))-b-D-glucopyranoside, 2-((4-hydroxy-2-(hydroxymethyl)-6-((10,14,16,20-tetramethyl-22-azahexacyclo(12.10.0.02,11.05,10.015,23.017,22)tetracos-4-en-7-yl)oxy)-5-((3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-3-yl)oxy)-6-methyloxane-3,4,5-triol, 2-{[4-hydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl}oxy)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol, ??-?Chaconine, alpha-rhamnosyl-(1->2)-(alpha-rhamnosyl-(1->4)-)-beta-D-glucosyl-solanidine, alpha-rhamnosyl-(1->2)-[alpha-rhamnosyl-(1->4)-]-beta-D-glucosyl-solanidine, , A-?Chaconine (Standard), CHEBI:10219, TYNQWWGVEGFKRU-AJDPQWBVSA-N, DTXCID301474794, AKOS040760264, HY-129113R, OC29325, DA-50353, MS-31576, HY-129113, CS-0103657, NS00094322, G13546, Q2947331, 633-788-5, BETA-D-GLUCOPYRANOSIDE, (3BETA)-SOLANID-5-EN-3-YL O-6-DEOXY-ALPHA-L-MANNOPYRANOSYL-(1->2)-O-(6-DEOXY-ALPHA-L-MANNOPYRANOSYL-(1->4))-
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 220.0
Hydrogen Bond Donor Count 8.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CC7CCCCC7C6CC54)C3)C(CC3CCCCC3)C2)CC1
Np Classifier Class Steroidal alkaloids
Deep Smiles OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@H]N5C[C@H]CC6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O
Heavy Atom Count 60.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C5CC5C4CC4CCCCN45)C3)C(OC3CCCCO3)C2)OC1
Classyfire Subclass Steroidal glycosides
Isotope Atom Count 0.0
Molecular Complexity 1570.0
Database Name fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 26.0
Iupac Name (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Class Steroids and steroid derivatives
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 1.8
Superclass Lipids and lipid-like molecules
Subclass Steroidal glycosides
Gsk 4 400 Rule False
Molecular Formula C45H73NO14
Scaffold Graph Node Bond Level C1=C2CC(OC3OCC(OC4CCCCO4)CC3OC3CCCCO3)CCC2C2CCC3C(CC4C3CC3CCCCN34)C2C1
Inchi Key TYNQWWGVEGFKRU-AJDPQWBVSA-N
Rotatable Bond Count 7.0
Synonyms Conine, a-Chaconine, Α-chaconine, chaconine
Functional Groups CC=C(C)C, CN(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC
Compound Name Alpha-Chaconine
Kingdom Organic compounds
Exact Mass 851.503
Formal Charge 0.0
Monoisotopic Mass 851.503
Hydrogen Bond Acceptor Count 15.0
Molecular Weight 852.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 26.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic heteropolycyclic compounds
Lipinski Rule Of 5 False
Inchi InChI=1S/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(60-42-37(53)35(51)33(49)22(4)56-42)38(54)39(30(18-47)58-43)59-41-36(52)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3/t19-,20+,21-,22-,24-,25+,26-,27-,28+,29-,30+,31-,32-,33-,34+,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-,45-/m0/s1
Smiles C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C
Np Classifier Biosynthetic Pathway Alkaloids, Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Taxonomy Direct Parent Steroidal saponins
Np Classifier Superclass Pseudoalkaloids

  • 1. Outgoing r'ship FOUND_IN to/from Capsicum Annum (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Capsicum Annuum (Plant) Rel Props:Source_db:npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Capsicum Baccatum (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Capsicum Festigiatum (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Capsicum Frutescens (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Capsicum Minimum (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Capsicum Tetragonum (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Solanum Americanum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 9. Outgoing r'ship FOUND_IN to/from Solanum Tuberosum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/1215657
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