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Eclalbasaponin III

PubChem CID: 10418425

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Compound Synonyms Eclalbasaponin III, 158511-60-5, Olean-12-en-28-oic acid, 3-[(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-16-hydroxy-, beta-D-glucopyranosyl ester, (3beta,16alpha)-, ((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-((2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-5-hydroxy-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, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-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, CHEMBL3343917, DTXSID701316011
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 315.0
Hydrogen Bond Donor Count 12.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5CC5CCCCC5)CC4CCC3C1CC2
Np Classifier Class Oleanane triterpenoids
Deep Smiles OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)C[C@H][C@@][C@H]6CCC)C)CC6)))))C=O)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))O))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O
Heavy Atom Count 67.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2
Classyfire Subclass Terpene glycosides
Isotope Atom Count 0.0
Molecular Complexity 1830.0
Database Name imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 24.0
Iupac Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-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
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 1.9
Gsk 4 400 Rule False
Molecular Formula C48H78O19
Scaffold Graph Node Bond Level O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2
Inchi Key VDLZBNZYXLJBRB-XMJBUMATSA-N
Rotatable Bond Count 10.0
Synonyms eclalbasaponin iii
Functional Groups CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC(C)=O
Compound Name Eclalbasaponin III
Exact Mass 958.514
Formal Charge 0.0
Monoisotopic Mass 958.514
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 959.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 24.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Inchi InChI=1S/C48H78O19/c1-43(2)14-15-48(42(61)67-40-37(60)34(57)31(54)24(19-50)63-40)22(16-43)21-8-9-27-45(5)12-11-29(44(3,4)26(45)10-13-46(27,6)47(21,7)17-28(48)52)65-41-38(35(58)32(55)25(20-51)64-41)66-39-36(59)33(56)30(53)23(18-49)62-39/h8,22-41,49-60H,9-20H2,1-7H3/t22-,23+,24+,25+,26-,27+,28+,29-,30+,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,45-,46+,47+,48+/m0/s1
Smiles C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Triterpenoids

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