Summary

IMPPAT Phytochemical identifier: IMPHY007484

Phytochemical name: Lanatoside E

Synonymous chemical names:
lanatoside e

External chemical identifiers:
CID:15560068, FDASRS:IA1T4AD43K

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Chemical structure information

SMILES:
O=CO[C@H]1C[C@]2([C@]([C@H]1C1=CC(=O)OC1)(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](OC(=O)C)[C@H]([C@H](O1)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O

InChI:
InChI=1S/C50H76O21/c1-22-44(69-38-16-32(55)45(23(2)64-38)70-39-17-33(66-25(4)53)46(24(3)65-39)71-47-43(59)42(58)41(57)35(19-51)68-47)31(54)15-37(63-22)67-28-9-11-48(5)27(14-28)7-8-30-29(48)10-12-49(6)40(26-13-36(56)61-20-26)34(62-21-52)18-50(30,49)60/h13,21-24,27-35,37-47,51,54-55,57-60H,7-12,14-20H2,1-6H3/t22-,23-,24-,27-,28+,29+,30-,31+,32+,33+,34+,35-,37+,38+,39+,40+,41-,42+,43-,44-,45-,46+,47+,48+,49-,50+/m1/s1

InChIKey:
YMKWEJBJAVBYHU-YDHKNIOISA-N

DeepSMILES:
O=CO[C@H]C[C@][C@][C@H]5C=CC=O)OC5))))))C)CC[C@H][C@H]6CC[C@H][C@]6C)CC[C@@H]C6)O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O[C@H]C[C@H]OC=O)C)))[C@H][C@H]O6)C))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))))))))))))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CO5)CC4CCC23)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CO5)CC4CCC23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCC(CC7CCC(CC8CCCCC8)CC7)CC6)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: 2.28

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Chemical structure download