Summary

IMPPAT Phytochemical identifier: IMPHY008963

Phytochemical name: Dongnoside D

Synonymous chemical names:
dongnoside d

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(C2)CCC2C3CC[C@]3(C2CC2C3C(C)C3(O2)CC[C@H](CO3)C)C)C)C([C@H]([C@H]1O[C@@H]1O[C@H](CO)C([C@@H](C1O[C@@H]1OCC([C@@H](C1O)O[C@@H]1OCC([C@@H](C1O)O)O)O)O[C@@H]1O[C@H](CO)C([C@@H](C1O)O)O)O)O)O

InChI:
InChI=1S/C55H90O26/c1-21-7-12-55(72-18-21)22(2)34-30(81-55)14-27-25-6-5-23-13-24(8-10-53(23,3)26(25)9-11-54(27,34)4)73-50-42(68)39(65)45(33(17-58)76-50)78-52-47(46(37(63)32(16-57)75-52)79-51-41(67)38(64)36(62)31(15-56)74-51)80-49-43(69)44(29(60)20-71-49)77-48-40(66)35(61)28(59)19-70-48/h21-52,56-69H,5-20H2,1-4H3/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:
KZEYDXDZMDUSMZ-YXGXWJJMSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]CC[C@]CC6)CCCC6CC[C@]C6CCC5CC)CO5)CC[C@H]CO6))C))))))))))C)))))))))C))))))C[C@H][C@H]6O[C@@H]O[C@H]CO))C[C@@H]C6O[C@@H]OCC[C@@H]C6O))O[C@@H]OCC[C@@H]C6O))O))O)))))))O)))))))O[C@@H]O[C@H]CO))C[C@@H]C6O))O))O)))))))O)))))))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCOC(OC3C(OC4CCCCO4)CCOC3OC3CCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)C2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCOC(OC3C(OC4CCCCO4)CCOC3OC3CCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCCC(CC3C(CC4CCCCC4)CCCC3CC3CCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CC3)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: 1.882

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Chemical structure download