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Tenacissoside A

PubChem CID: 102186880

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Compound Synonyms Tenacissoside A, 107352-30-7, [(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-acetyloxy-14-[(2R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] (E)-2-methylbut-2-enoate, ((1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-acetyloxy-14-((2R,4R,5R,6R)-5-((2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl)oxy-7,11-dimethyl-2-oxapentacyclo(8.8.0.01,3.03,7.011,16)octadecan-9-yl) (E)-2-methylbut-2-enoate, HY-N13120
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 257.0
Hydrogen Bond Donor Count 5.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CC2CCC(CC3CCC(CC4CCC5C(CCC67CC68CCCC8CCC57)C4)CC3)CC2)CC1
Np Classifier Class Pregnane steroids
Deep Smiles CO[C@@H]C[C@H]O[C@H]CC[C@][C@H]C6)CC[C@][C@@H]6[C@H]OC=O)/C=C/C))/C))))[C@@H]OC=O)C)))[C@][C@]6O7)CC[C@H]5C=O)C))))))C)))))))))C))))))O[C@@H][C@H]6O[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))OC)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))C
Heavy Atom Count 67.0
Classyfire Class Organooxygen compounds
Scaffold Graph Node Level C1CCC(OC2CCC(OC3CCC(OC4CCC5C(CCC67OC68CCCC8CCC57)C4)OC3)OC2)OC1
Classyfire Subclass Carbohydrates and carbohydrate conjugates
Isotope Atom Count 0.0
Molecular Complexity 1870.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 24.0
Iupac Name [(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-acetyloxy-14-[(2R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] (E)-2-methylbut-2-enoate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Organic oxygen compounds
Xlogp 1.5
Gsk 4 400 Rule False
Molecular Formula C48H74O19
Scaffold Graph Node Bond Level C1CCC(OC2CCC(OC3CCC(OC4CCC5C(CCC67OC68CCCC8CCC57)C4)OC3)OC2)OC1
Prediction Swissadme 0.0
Inchi Key WMJWIWLMIOMCKV-ZBEWABELSA-N
Fcsp3 0.8958333333333334
Logs -3.991
Rotatable Bond Count 15.0
Logd 2.476
Synonyms tenacissoside a
Functional Groups C/C=C(C)C(=O)OC, CC(=O)OC, CC(C)=O, CO, COC, CO[C@@H](C)OC, C[C@@]1(C)O[C@]1(C)C, C[C@H](OC)OC
Compound Name Tenacissoside A
Prediction Hob Swissadme 0.0
Exact Mass 954.482
Formal Charge 0.0
Monoisotopic Mass 954.482
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 955.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 24.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 False
Esol -5.704026200000003
Inchi InChI=1S/C48H74O19/c1-11-21(2)42(56)64-39-40-45(7)15-13-27(18-26(45)12-16-47(40)48(67-47)17-14-28(22(3)50)46(48,8)41(39)61-25(6)51)62-31-19-29(57-9)36(23(4)59-31)65-44-35(55)38(58-10)37(24(5)60-44)66-43-34(54)33(53)32(52)30(20-49)63-43/h11,23-24,26-41,43-44,49,52-55H,12-20H2,1-10H3/b21-11+/t23-,24-,26+,27+,28+,29-,30-,31+,32-,33+,34-,35-,36-,37-,38+,39+,40-,41-,43+,44+,45+,46+,47+,48-/m1/s1
Smiles C/C=C(\C)/C(=O)O[C@H]1[C@@H]2[C@]3(CC[C@@H](C[C@@H]3CC[C@@]24[C@@]5(O4)CC[C@H]([C@]5([C@@H]1OC(=O)C)C)C(=O)C)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)O)OC)C
Nring 8.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 1.0
Egan Rule False
Np Classifier Superclass Steroids

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