Summary

IMPPAT Phytochemical identifier: IMPHY003603

Phytochemical name: Thevetioside B

Synonymous chemical names:
thevetioside b

External chemical identifiers:
CID:101618912

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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

InChI:
InChI=1S/C31H46O8/c1-16-21(18-12-24(32)37-15-18)9-11-31(35)22-7-6-19-13-20(8-10-29(19,3)23(22)14-30(16,31)4)39-28-26(34)27(36-5)25(33)17(2)38-28/h12,17,19-23,25-28,33-35H,1,6-11,13-15H2,2-5H3/t17-,19+,20-,21-,22+,23-,25-,26+,27+,28-,29-,30+,31-/m0/s1

InChIKey:
MYBAKEYWHLVGEY-HPSZBJOASA-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

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(OC4CCCCO4)CC3CCC21

Scaffold Graph/Node level:
CC1C(C2COC(O)C2)CCC2C1CC1C3CCC(OC4CCCCO4)CC3CCC12

Scaffold Graph level:
CC1CCC(C2CCC3C(CC4C5CCC(CC6CCCCC6)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: 2.851

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Chemical structure download