Summary

IMPPAT Phytochemical identifier: IMPHY000930

Phytochemical name: Dongnoside A

Synonymous chemical names:
dongnoside a

External chemical identifiers:
CID:44149635

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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)(C2CC[C@]3(C(C2)CCC2C3CC[C@]3(C2C[C@H]2[C@@H]3[C@H](C)C3(O2)CCC(CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@@H](C)[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]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O

InChI:
InChI=1S/C62H102O31/c1-22-8-13-61(82-20-22)23(2)36-31(91-61)15-29-27-7-6-25-14-26(9-11-59(25,4)28(27)10-12-60(29,36)5)62(93-57-49(80)44(75)40(71)33(17-64)85-57)53(90-58-51(45(76)41(72)34(18-65)86-58)88-54-46(77)38(69)30(67)21-81-54)52(89-56-48(79)43(74)39(70)32(16-63)84-56)50(35(19-66)92-62)87-55-47(78)42(73)37(68)24(3)83-55/h22-58,63-80H,6-21H2,1-5H3/t22?,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+,57+,58-,59-,60-,61?,62+/m0/s1

InChIKey:
GHMAUSNPKUGEEC-RMJYRNESSA-N

DeepSMILES:
OC[C@@H]O[C@@]O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))CCC[C@]CC6)CCCC6CC[C@]C6C[C@H][C@@H]5[C@H]C)CO5)CCCCO6))C))))))))))C)))))))))C)))))[C@@H][C@H][C@H]6O[C@@H]O[C@@H]C)[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]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O))O

Functional groups:
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:
C1CCC(OC2CCCOC2OC2C(OC3CCCCO3)C(OC3CCCCO3)COC2(OC2CCCCO2)C2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCCOC2OC2C(OC3CCCCO3)C(OC3CCCCO3)COC2(OC2CCCCO2)C2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCCCC2CC2C(CC3CCCCC3)C(CC3CCCCC3)CCC2(CC2CCCCC2)C2CCC3C(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: 1.722

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Chemical structure download