Summary

IMPPAT Phytochemical identifier: IMPHY011186

Phytochemical name: Nigrumnin I

Synonymous chemical names:
nigrumnin i

External chemical identifiers:
CID:10820113

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O

InChI:
InChI=1S/C55H90O25/c1-21-8-13-55(71-18-21)22(2)34-31(80-55)15-28-26-7-6-24-14-25(9-11-53(24,4)27(26)10-12-54(28,34)5)73-51-46(78-50-42(67)39(64)35(60)23(3)72-50)43(68)44(33(17-57)75-51)76-52-47(79-49-41(66)37(62)30(59)20-70-49)45(38(63)32(16-56)74-52)77-48-40(65)36(61)29(58)19-69-48/h21-52,56-68H,6-20H2,1-5H3/t21-,22+,23+,24+,25+,26-,27+,28+,29-,30+,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42-,43+,44+,45+,46-,47-,48+,49+,50+,51-,52+,53+,54+,55-/m1/s1

InChIKey:
YYCFEJVBMMGRLX-ZOPCGVIKSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H]CO6))C))))))))))C)))))))))C))))))[C@@H][C@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O)))))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CC(OC3OCCC(OC4CCCCO4)C3OC3CCCCO3)COC2OC2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CC(OC3OCCC(OC4CCCCO4)C3OC3CCCCO3)COC2OC2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1

Scaffold Graph level:
C1CCC(CC2CC(CC3CCCC(CC4CCCCC4)C3CC3CCCCC3)CCC2CC2CCC3C(CCC4C3CCC3C5CC6(CCCCC6)CC5CC34)C2)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: Spirostane steroids

NP-Likeness score: 1.992

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Chemical structure download