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(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-6a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

PubChem CID: 44567011

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Compound Synonyms CHEMBL505504
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 233.0
Hydrogen Bond Donor Count 8.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC(CC1CCCCC1)C12CCC3CCCCC3C1CCC1C3CCC(CC4CCCCC4)CC3CCC12
Np Classifier Class Ursane and Taraxastane triterpenoids
Deep Smiles OC[C@H]O[C@@H]OC=O)[C@@]CC[C@@][C@H]C6=CC[C@H][C@@]%10C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O[C@@H]O[C@H]C)[C@H][C@@H][C@H]6O))O))O))))))))))))))))))[C@@H]C)[C@@H]CC6))C))))C=O)O))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 56.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC(OC1CCCCO1)C12CCC3CCCCC3C1CCC1C3CCC(OC4CCCCO4)CC3CCC12
Classyfire Subclass Terpene glycosides
Isotope Atom Count 0.0
Molecular Complexity 1550.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 20.0
Iupac Name (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-6a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.0
Gsk 4 400 Rule False
Molecular Formula C42H66O14
Scaffold Graph Node Bond Level O=C(OC1CCCCO1)C12CCC3CCCCC3C1=CCC1C3CCC(OC4CCCCO4)CC3CCC12
Prediction Swissadme 0.0
Inchi Key QRVJUIRVDGCRAH-KZNIDIGNSA-N
Fcsp3 0.9047619047619048
Logs -3.406
Rotatable Bond Count 7.0
Logd 3.363
Synonyms zygophyloside b
Functional Groups CC(=O)O, CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC(C)=O
Compound Name (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-6a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 794.445
Formal Charge 0.0
Monoisotopic Mass 794.445
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 795.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 20.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -6.184251200000004
Inchi InChI=1S/C42H66O14/c1-19-10-15-41(36(50)51)16-17-42(37(52)56-35-33(49)31(47)29(45)23(18-43)54-35)22(27(41)20(19)2)8-9-25-39(6)13-12-26(38(4,5)24(39)11-14-40(25,42)7)55-34-32(48)30(46)28(44)21(3)53-34/h8,19-21,23-35,43-49H,9-18H2,1-7H3,(H,50,51)/t19-,20+,21-,23-,24+,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,39+,40-,41+,42-/m1/s1
Smiles C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C)O)O)O)C)C)[C@@H]2[C@H]1C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)O
Nring 7.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Triterpenoids

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