Summary

IMPPAT Phytochemical identifier: IMPHY003724

Phytochemical name: Thevetioside C

Synonymous chemical names:
thevetioside c

External chemical identifiers:
CID:101618913

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Chemical structure information

SMILES:
CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3C[C@]3([C@]2(O)CC[C@@H](C3=C)C2=CC(=O)OC2)C)C)O[C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C

InChI:
InChI=1S/C37H56O13/c1-17-22(19-12-26(39)46-16-19)9-11-37(44)23-7-6-20-13-21(8-10-35(20,3)24(23)14-36(17,37)4)48-34-30(43)32(45-5)31(18(2)47-34)50-33-29(42)28(41)27(40)25(15-38)49-33/h12,18,20-25,27-34,38,40-44H,1,6-11,13-16H2,2-5H3/t18-,20+,21-,22-,23+,24-,25+,27+,28-,29+,30-,31-,32-,33-,34-,35-,36+,37-/m0/s1

InChIKey:
FXBQKTYYCYWENA-SHBGWMHBSA-N

DeepSMILES:
CO[C@H][C@H]O)[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6C[C@][C@]5O)CC[C@@H]C6=C))C=CC=O)OC5)))))))))C))))))))C))))))O[C@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C

Functional groups:
C=C(C)C, CC1=CC(=O)OC1, CO, COC, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(C2=CC(=O)OC2)CCC2C1CC1C3CCC(OC4CCC(OC5CCCCO5)CO4)CC3CCC21

Scaffold Graph/Node level:
CC1C(C2COC(O)C2)CCC2C1CC1C3CCC(OC4CCC(OC5CCCCO5)CO4)CC3CCC12

Scaffold Graph level:
CC1CCC(C2CCC3C(CC4C5CCC(CC6CCC(CC7CCCCC7)CC6)CC5CCC43)C2C)C1

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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: Cardenolides

NP-Likeness score: 2.59

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Chemical structure download