Summary

IMPPAT Phytochemical identifier: IMPHY007847

Phytochemical name: Cynauricuoside C

Synonymous chemical names:
cynauricuoside c

External chemical identifiers:
CID:56642569

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Chemical structure information

SMILES:
CO[C@H]1C[C@@H](O[C@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@H]([C@@H](O1)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)O[C@H]1[C@@H](OC)C[C@@H](O[C@@H]1C)O[C@H]1CC[C@]2(C(=CC[C@@]3([C@@H]2C[C@@H](OC(=O)/C=C(/C(C)C)C)[C@]2([C@]3(O)CC[C@@]2(O)C(=O)C)C)O)C1)C

InChI:
InChI=1S/C68H110O29/c1-30(2)31(3)21-47(72)92-46-27-45-64(9)17-16-38(22-37(64)15-18-67(45,79)68(80)20-19-66(78,36(8)71)65(46,68)10)89-48-23-39(81-11)57(32(4)85-48)93-49-24-40(82-12)58(33(5)86-49)94-50-25-41(83-13)59(34(6)87-50)95-51-26-42(84-14)60(35(7)88-51)96-63-56(77)54(75)61(44(29-70)91-63)97-62-55(76)53(74)52(73)43(28-69)90-62/h15,21,30,32-35,38-46,48-63,69-70,73-80H,16-20,22-29H2,1-14H3/b31-21+/t32-,33+,34-,35+,38+,39+,40+,41+,42-,43-,44-,45-,46-,48+,49+,50+,51+,52-,53+,54-,55-,56-,57-,58-,59-,60+,61-,62+,63+,64+,65-,66-,67+,68-/m1/s1

InChIKey:
KNGNAGVHOCYPAP-KOKCVREDSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(OC3CCC(OC4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CO5)CO4)CO3)CCC2C2CCC3CCCC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCC(OC3CCC(OC4CCC(OC5CCC(OC6CCC(OC7CCC8C(CCC9C%10CCCC%10CCC89)C7)OC6)OC5)OC4)OC3)OC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCC(CC4CCC(CC5CCC(CC6CCC(CC7CCC8C(CCC9C%10CCCC%10CCC89)C7)CC6)CC5)CC4)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: 1.788

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Chemical structure download