Summary

IMPPAT Phytochemical identifier: IMPHY005676

Phytochemical name: (9S,13R,16S,18S)-16-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl

Synonymous chemical names:
chinenoside iis

External chemical identifiers:
CID:23304295

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@@H](CCC2=C(C)C3C(O2)CC2[C@]3(C)C(=O)CC3C2CC(=O)[C@@H]2[C@]3(C)CC[C@@H](C2)O[C@@H]2O[C@H](CO[C@H]3OC[C@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O[C@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C49H76O23/c1-18(14-64-45-41(62)37(58)36(57)30(13-50)70-45)5-6-28-19(2)33-29(69-28)11-23-21-10-25(51)24-9-20(7-8-48(24,3)22(21)12-32(54)49(23,33)4)68-47-42(63)38(59)43(72-46-40(61)35(56)27(53)16-66-46)31(71-47)17-67-44-39(60)34(55)26(52)15-65-44/h18,20-24,26-27,29-31,33-47,50,52-53,55-63H,5-17H2,1-4H3/t18-,20+,21?,22?,23?,24-,26-,27+,29?,30-,31-,33?,34-,35+,36-,37+,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m1/s1

InChIKey:
OUXMFGJJYLHMKI-SBPFCYASSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@@H]CCC=CC)CCO5)CC[C@]5C)C=O)CCC6CC=O)[C@@H][C@]6C)CC[C@@H]C6)O[C@@H]O[C@H]CO[C@H]OC[C@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O[C@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))))))))))))))))))))))))))C))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC(C)=O, CC1=C(C)OCC1, CO, CO[C@@H](C)OC, CO[C@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C(CC(=O)C3C4C=C(CCCCOC5CCCCO5)OC4CC23)C2CCC(OC3CCC(OC4CCCCO4)C(COC4CCCCO4)O3)CC12

Scaffold Graph/Node level:
OC1CC2C(CC(O)C3C4CC(CCCCOC5CCCCO5)OC4CC23)C2CCC(OC3CCC(OC4CCCCO4)C(COC4CCCCO4)O3)CC12

Scaffold Graph level:
CC1CC2C(CC(C)C3C4CC(CCCCCC5CCCCC5)CC4CC23)C2CCC(CC3CCC(CC4CCCCC4)C(CCC4CCCCC4)C3)CC12

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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: 1.975

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Chemical structure download