Summary

IMPPAT Phytochemical identifier: IMPHY005812

Phytochemical name: Nocturnoside A

Synonymous chemical names:
nocturnoside a

External chemical identifiers:
CID:195840

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Chemical structure information

SMILES:
OC[C@H]1O[C@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(C2CC3=CCC4C([C@]3(CC2O)C)CC[C@]2(C4C[C@H]3[C@@H]2[C@@H](C2(O3)CC[C@H](CO2)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C56H90O28/c1-20-7-10-55(75-18-20)21(2)34-29(82-55)12-25-23-6-5-22-11-26(27(61)13-54(22,4)24(23)8-9-53(25,34)3)56(84-52-45(73)41(69)38(66)32(16-59)78-52)48(81-49-42(70)35(63)28(62)19-74-49)47(80-51-44(72)40(68)37(65)31(15-58)77-51)46(33(17-60)83-56)79-50-43(71)39(67)36(64)30(14-57)76-50/h5,20-21,23-52,57-73H,6-19H2,1-4H3/t20-,21+,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?,56+/m1/s1

InChIKey:
HXWQHQCQOBWGDB-VDYHUCKYSA-N

DeepSMILES:
OC[C@H]O[C@]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))CCC=CCCC[C@]6CC%10O)))C))CC[C@]C6C[C@H][C@@H]5[C@@H]CO5)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))O))O)))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(C3(OC4CCCCO4)OCC(OC4CCCCO4)C(OC4CCCCO4)C3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2COC(OC3CCCCO3)(C3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C(OC3CCCCO3)C2OC2CCCCO2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCCCC3)(C3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C(CC3CCCCC3)C2CC2CCCCC2)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: 1.827

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Chemical structure download