Summary

IMPPAT Phytochemical identifier: IMPHY002165

Phytochemical name: Emidine

Synonymous chemical names:
emidine

External chemical identifiers:
CID:101664026, ZINC:ZINC000255261094

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Chemical structure information

SMILES:
O[C@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@]4(O)CC[C@@H]3[C@@H](O)C)C)C2)C)O[C@@H]([C@H]1O[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

InChI:
InChI=1S/C39H64O12/c1-19(40)25-11-14-39(45)27-8-7-23-15-24(9-12-37(23,5)26(27)10-13-38(25,39)6)49-31-17-29(42)35(21(3)47-31)51-33-18-30(43)36(22(4)48-33)50-32-16-28(41)34(44)20(2)46-32/h7,19-22,24-36,40-45H,8-18H2,1-6H3/t19-,20+,21+,22+,24-,25+,26-,27+,28-,29-,30-,31-,32-,33-,34+,35+,36+,37-,38+,39-/m0/s1

InChIKey:
QLHFZUMWECUDIA-LQTPUJLGSA-N

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

Functional groups:
CC=C(C)C, CO, C[C@H](OC)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(OC3CCC(OC4CCC(OC5CCCCO5)CO4)CO3)CCC2C2CCC3CCCC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCC(OC3CCC(OC4CCC5C(CCC6C7CCCC7CCC56)C4)OC3)OC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCC(CC4CCC5C(CCC6C7CCCC7CCC56)C4)CC3)CC2)CC1

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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: Steroidal glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Pregnane steroids

NP-Likeness score: 2.117

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Chemical structure download