Summary

IMPPAT Phytochemical identifier: IMPHY000190

Phytochemical name: Tenacissoside B

Synonymous chemical names:
tenacissoside b

External chemical identifiers:
CID:102186879, ZINC:ZINC000255220829

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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/C)/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/C51H78O19/c1-12-23(3)44(58)66-41-42-48(8)17-15-29(20-28(48)14-18-50(42)51(70-50)19-16-30(25(5)53)49(51,9)43(41)69-45(59)24(4)13-2)64-33-21-31(60-10)38(26(6)62-33)67-47-37(57)40(61-11)39(27(7)63-47)68-46-36(56)35(55)34(54)32(22-52)65-46/h12-13,26-43,46-47,52,54-57H,14-22H2,1-11H3/b23-12+,24-13+/t26-,27-,28+,29+,30+,31-,32-,33+,34-,35+,36-,37-,38-,39-,40+,41+,42-,43-,46+,47+,48+,49+,50+,51-/m1/s1

InChIKey:
JDMTZOJCBRPKNH-GIJSANPGSA-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))/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(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: 2.473

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Chemical structure download