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Hederasaponin B

PubChem CID: 21626480

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Compound Synonyms Hederasaponin B, 36284-77-2, CHEMBL506880, SCHEMBL2996335, Hederasaponin B (Hederacoside B), NVSLBOBPSCMMSO-BVLVEXITSA-N, HY-N0306, BDBM50259663, MFCD16036216, AKOS015894325, FH73919, MS-32044, CS-0008804, 3beta-O-[alpha-L-rhamnopyranosyl-(1->2)alpha-L-arabinopyranosyl]olean-12-ene-28-O-[alpha-L-rhamnopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl]ester
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 393.0
Hydrogen Bond Donor Count 14.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC(CC1CCCC(CCC2CCC(CC3CCCCC3)CC2)C1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5CC5CCCCC5)CC4CCC3C1CC2
Np Classifier Class Oleanane triterpenoids
Deep Smiles OC[C@H]O[C@@H]OC[C@H]O[C@@H]OC=O)[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O[C@@H]OC[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)C)))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O
Heavy Atom Count 84.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC(OC1CCCC(COC2CCC(OC3CCCCO3)CO2)O1)C12CCCCC1C1CCC3C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2
Classyfire Subclass Terpene glycosides
Isotope Atom Count 0.0
Molecular Complexity 2350.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 32.0
Uniprot Id P35354, P23219
Iupac Name [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,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 -0.7
Gsk 4 400 Rule False
Molecular Formula C59H96O25
Scaffold Graph Node Bond Level O=C(OC1CCCC(COC2CCC(OC3CCCCO3)CO2)O1)C12CCCCC1C1=CCC3C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2
Prediction Swissadme 0.0
Inchi Key NVSLBOBPSCMMSO-BVLVEXITSA-N
Fcsp3 0.9491525423728814
Logs -3.319
Rotatable Bond Count 13.0
Logd 2.192
Synonyms hederasaponin b
Functional Groups CC(=O)O[C@@H](C)OC, CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC
Compound Name Hederasaponin B
Prediction Hob Swissadme 0.0
Exact Mass 1204.62
Formal Charge 0.0
Monoisotopic Mass 1204.62
Hydrogen Bond Acceptor Count 25.0
Molecular Weight 1205.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 32.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -5.995530400000002
Inchi InChI=1S/C59H96O25/c1-24-34(62)38(66)42(70)49(77-24)82-46-29(21-60)79-48(45(73)41(46)69)76-23-30-37(65)40(68)44(72)51(80-30)84-53(74)59-18-16-54(3,4)20-27(59)26-10-11-32-56(7)14-13-33(55(5,6)31(56)12-15-58(32,9)57(26,8)17-19-59)81-52-47(36(64)28(61)22-75-52)83-50-43(71)39(67)35(63)25(2)78-50/h10,24-25,27-52,60-73H,11-23H2,1-9H3/t24-,25-,27-,28-,29+,30+,31-,32+,33-,34-,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,56-,57+,58+,59-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
Nring 10.0
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 Alkanna Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Centaurea Hermannii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Clematis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Eleutherococcus Senticosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Hedera Nepalensis (Plant) Rel Props:Reference:ISBN:9788172360481
  • 6. Outgoing r'ship FOUND_IN to/from Onychium Siliculosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Stauntonia Hexaphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Thalictrum Rugosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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