Summary

IMPPAT Phytochemical identifier: IMPHY000199

Phytochemical name: Tenacissoside A

Synonymous chemical names:
tenacissoside a

External chemical identifiers:
CID:102186880, ZINC:ZINC000255277209

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Chemical structure information

SMILES:
CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@]24[C@@H]3[C@H](OC(=O)/C(=C/C)/C)[C@@H](OC(=O)C)[C@]3([C@]4(O2)CC[C@H]3C(=O)C)C)C)O[C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C

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

InChIKey:
WMJWIWLMIOMCKV-ZBEWABELSA-N

DeepSMILES:
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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCC(OC3CCC(OC4CCC5C(CCC67OC68CCCC8CCC57)C4)OC3)OC2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCC(OC3CCC(OC4CCC5C(CCC67OC68CCCC8CCC57)C4)OC3)OC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCC(CC4CCC5C(CCC67CC68CCCC8CCC57)C4)CC3)CC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Pregnane steroids

NP-Likeness score: 2.651

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Chemical structure download