Summary

IMPPAT Phytochemical identifier: IMPHY001143

Phytochemical name: Caratuberside D

Synonymous chemical names:
caratuberside d

External chemical identifiers:
CID:102521037

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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)O)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/C51H76O17/c1-25(61-29(5)52)33-17-19-51(57)41-34(22-38(50(33,51)7)66-47(56)30-14-12-11-13-15-30)49(6)18-16-32(20-31(49)21-35(41)53)65-39-23-36(58-8)44(27(3)62-39)67-40-24-37(59-9)45(28(4)63-40)68-48-43(55)46(60-10)42(54)26(2)64-48/h11-15,21,25-28,32-46,48,53-55,57H,16-20,22-24H2,1-10H3/t25?,26-,27-,28-,32+,33-,34+,35?,36+,37+,38-,39+,40+,41+,42-,43-,44-,45-,46-,48+,49+,50+,51+/m1/s1

InChIKey:
NUTMBPBACYSVHF-SWCHDGLVSA-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))))))O)))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: 2.074

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Chemical structure download