Summary

IMPPAT Phytochemical identifier: IMPHY000135

Phytochemical name: Nigrumnin II

Synonymous chemical names:
nigrumnin iis

External chemical identifiers:
CID:10630134

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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(=O)[C@]3([C@H]2C[C@H]2[C@]3(O)[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/C55H88O27/c1-20-8-11-54(73-17-20)22(3)55(70)33(82-54)14-27-25-7-6-23-12-24(9-10-52(23,4)26(25)13-32(60)53(27,55)5)75-50-45(80-49-41(68)38(65)34(61)21(2)74-49)42(69)43(31(16-57)77-50)78-51-46(81-48-40(67)36(63)29(59)19-72-48)44(37(64)30(15-56)76-51)79-47-39(66)35(62)28(58)18-71-47/h20-31,33-51,56-59,61-70H,6-19H2,1-5H3/t20-,21+,22-,23+,24+,25-,26+,27+,28-,29+,30-,31-,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:
MVNPCFRHJXMCMA-MENRLZMASA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC=O)[C@][C@H]6C[C@H][C@]5O)[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:
CC(C)=O, 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:
O=C1CC2C3CCC(OC4OCC(OC5OCCC(OC6CCCCO6)C5OC5CCCCO5)CC4OC4CCCCO4)CC3CCC2C2CC3OC4(CCCCO4)CC3C12

Scaffold Graph/Node level:
OC1CC2C3CCC(OC4OCC(OC5OCCC(OC6CCCCO6)C5OC5CCCCO5)CC4OC4CCCCO4)CC3CCC2C2CC3OC4(CCCCO4)CC3C12

Scaffold Graph level:
CC1CC2C3CCC(CC4CCC(CC5CCCC(CC6CCCCC6)C5CC5CCCCC5)CC4CC4CCCCC4)CC3CCC2C2CC3CC4(CCCCC4)CC3C12

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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: 2.048

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Chemical structure download