This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

Bacopaside I

PubChem CID: 21599442

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Compound Synonyms Bacopaside I, 382148-47-2, Bacopaside I, (-)-, BACOPASIDE I(SH), UNII-36B8WUA361, 36B8WUA361, Bacopaside I (constituent of bacopa) [DSC], [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,17R,20R)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate, 3-O-alpha-L-arabinofuranosyl-(1-2)-(6-O-sulphonyl-beta-D-glucopyranosyl-(1-3))-alpha-L-arabinopyranosyl pseudo-jujubogenin, Bacopaside, Bacopaside centn, ((2R,3S,4S,5R,6S)-6-((2S,3R,4S,5S)-3-((2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy-5-hydroxy-2-(((1S,2R,5R,7S,10R,11R,14R,15S,16S,17R,20R)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo(18.2.1.01,14.02,11.05,10.015,20)tricosan-7-yl)oxy)oxan-4-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methyl hydrogen sulfate, Bacopaside I (Standard), GTPL13095, HY-N4246R, HY-N4246, AKOS040760286, FB74424, AS-82791, DA-71268, BACOPASIDE I (CONSTITUENT OF BACOPA), CS-0032525, Q27256548
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 308.0
Hydrogen Bond Donor Count 9.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CCCCC67CCC54C7)C3)C2CC2CCCC2)CC1
Np Classifier Class Dammarane and Protostane triterpenoids
Deep Smiles OC[C@@H]O[C@H][C@@H][C@H]5O))O))O[C@H][C@@H]OC[C@@H][C@@H]6O[C@@H]O[C@H]COS=O)=O)O))))[C@H][C@@H][C@H]6O))O))O)))))))O))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@]6CO[C@]C5)[C@@H]6[C@@]C)O)[C@@H]CO6))C=CC)C))))))))))))))C)))))C
Heavy Atom Count 67.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCOC67CC54CO7)C3)C2OC2CCCO2)OC1
Classyfire Subclass Triterpenoids
Isotope Atom Count 0.0
Molecular Complexity 1970.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 24.0
Iupac Name [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,17R,20R)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 1.1
Gsk 4 400 Rule False
Molecular Formula C46H74O20S
Scaffold Graph Node Bond Level C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCOC67CC54CO7)C3)C2OC2CCCO2)OC1
Prediction Swissadme 0.0
Inchi Key SKFWOYHZBNAJGA-YAOMZRCFSA-N
Fcsp3 0.9565217391304348
Logs -2.399
Rotatable Bond Count 11.0
Logd 1.173
Synonyms bacopaside i
Functional Groups CC(C)=CC, CO, COS(=O)(=O)O, CO[C@@H](C)OC, CO[C@H](C)OC, CO[C@](C)(C)OC
Compound Name Bacopaside I
Prediction Hob Swissadme 0.0
Exact Mass 978.449
Formal Charge 0.0
Monoisotopic Mass 978.449
Hydrogen Bond Acceptor Count 20.0
Molecular Weight 979.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 24.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -5.877699000000005
Inchi InChI=1S/C46H74O20S/c1-21(2)14-22-16-59-46-19-45(20-60-46)23(37(46)44(22,7)54)8-9-28-42(5)12-11-29(41(3,4)27(42)10-13-43(28,45)6)64-40-36(66-38-33(52)30(49)25(15-47)62-38)35(24(48)17-58-40)65-39-34(53)32(51)31(50)26(63-39)18-61-67(55,56)57/h14,22-40,47-54H,8-13,15-20H2,1-7H3,(H,55,56,57)/t22-,23-,24+,25+,26-,27+,28-,29+,30+,31-,32+,33-,34-,35+,36-,37+,38+,39+,40+,42+,43-,44+,45+,46-/m1/s1
Smiles CC(=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@@H]([C@H]3[C@@]1(C)O)CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)COS(=O)(=O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](O9)CO)O)O)C)C)C
Nring 9.0
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 Aglaia Elliptica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Bacopa Monnieri (Plant) Rel Props:Reference:ISBN:9770976605004
  • 3. Outgoing r'ship FOUND_IN to/from Catananche Caerulea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Cirsium Wallichii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Corydalis Calliantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Fritillaria Cirrhosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Phebalium Whitei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Rosa Agrestis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Rumex Nepalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Salvia Urolepis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Samadera Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Strychnos Ligustrina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Veronica Kellereri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Vitis Betulifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
Back to Browse   Back to Home