Summary

IMPPAT Phytochemical identifier: IMPHY001155

Phytochemical name: Caratuberside C

Synonymous chemical names:
caratuberside c

External chemical identifiers:
CID:102521036

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Chemical structure information

SMILES:
CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]3([C@]4(O)CC[C@@H]3C(OC(=O)C)C)C)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)OC)O)C

InChI:
InChI=1S/C51H76O16/c1-26(60-30(5)52)34-19-21-51(56)35-17-16-32-22-33(18-20-49(32,6)36(35)23-39(50(34,51)7)65-47(55)31-14-12-11-13-15-31)64-40-24-37(57-8)44(28(3)61-40)66-41-25-38(58-9)45(29(4)62-41)67-48-43(54)46(59-10)42(53)27(2)63-48/h11-16,26-29,33-46,48,53-54,56H,17-25H2,1-10H3/t26?,27-,28-,29-,33+,34-,35-,36+,37+,38+,39-,40+,41+,42-,43-,44-,45-,46-,48+,49+,50+,51+/m1/s1

InChIKey:
AVAZXIOSUORKOF-MRMAEAAQSA-N

DeepSMILES:
CO[C@H]C[C@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6C[C@@H]OC=O)cccccc6))))))))[C@][C@]6O)CC[C@@H]5COC=O)C)))C))))))C))))))))C6))C))))))O[C@@H][C@H]6O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))OC)))O))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC2C3CCC(OC4CCC(OC5CCC(OC6CCCCO6)CO5)CO4)CC3=CCC2C2CCCC12)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CC2C3CCC(OC4CCC(OC5CCC(OC6CCCCO6)CO5)CO4)CC3CCC2C2CCCC12)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2C3CCC(CC4CCC(CC5CCC(CC6CCCCC6)CC5)CC4)CC3CCC2C2CCCC12)C1CCCCC1

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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: 2.085

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Chemical structure download