Summary

IMPPAT Phytochemical identifier: IMPHY012372

Phytochemical name: Acetylthevetin B

Synonymous chemical names:
acetylthevetin b

External chemical identifiers:
CID:158042

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Chemical structure information

SMILES:
COC1C(OC(=O)C)C(OC2CCC3(C(C2)CCC2C3CCC3(C2(O)CCC3C2=CC(=O)OC2)C)C)OC(C1OC1OC(COC2OC(CO)C(C(C2O)O)O)C(C(C1O)O)O)C

InChI:
InChI=1S/C44H68O19/c1-19-36(63-40-35(53)33(51)31(49)28(62-40)18-57-39-34(52)32(50)30(48)27(16-45)61-39)37(55-5)38(59-20(2)46)41(58-19)60-23-8-11-42(3)22(15-23)6-7-26-25(42)9-12-43(4)24(10-13-44(26,43)54)21-14-29(47)56-17-21/h14,19,22-28,30-41,45,48-54H,6-13,15-18H2,1-5H3

InChIKey:
ILSCMGXPNCDKNU-UHFFFAOYSA-N

DeepSMILES:
COCCOC=O)C)))COCCCCCC6)CCCC6CCCC6O)CCC5C=CC=O)OC5)))))))))C)))))))))C))))))OCC6OCOCCOCOCCO))CCC6O))O))O)))))))CCC6O))O))O)))))))C

Functional groups:
CC1=CC(=O)OC1, CO, COC, COC(C)=O, COC(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCC(COC7CCCCO7)O6)CO5)CC4CCC23)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCC(COC7CCCCO7)O6)CO5)CC4CCC23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCC(CCC7CCCCC7)C6)CC5)CC4CCC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cardenolides

NP-Likeness score: 2.459

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Chemical structure download