Summary

IMPPAT Phytochemical identifier: IMPHY005177

Phytochemical name: Ncnuksmlrptjbc-nxtblzeosa-

Synonymous chemical names:
picriside a

External chemical identifiers:
CID:21636022, ZINC:ZINC000146799585, SureChEMBL:SCHEMBL16029264

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OCC2=CC(=O)C3=C(C)C[C@@H]([C@@H]4[C@@H]([C@@H]23)OC(=O)C4=C)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H26O10/c1-7-3-10(23)14-8(2)20(28)31-19(14)15-9(4-11(24)13(7)15)6-29-21-18(27)17(26)16(25)12(5-22)30-21/h4,10,12,14-19,21-23,25-27H,2-3,5-6H2,1H3/t10-,12+,14+,15-,16+,17-,18+,19-,21+/m0/s1

InChIKey:
NCNUKSMLRPTJBC-NXTBLZEOSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCC=CC=O)C=CC)C[C@@H][C@@H][C@@H][C@@H]%107)OC=O)C5=C))))))O))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
C=C1CCOC1=O, CC1=CC(=O)C(=C(C)C)C1, CO, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCC=C1C(=O)C=C(COC3CCCCO3)C12

Scaffold Graph/Node level:
CC1C(O)OC2C1CCCC1C(O)CC(COC3CCCCO3)C12

Scaffold Graph level:
CC1CC2C(CCCC3C(C)CC(CCC4CCCCC4)C32)C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Guaiane sesquiterpenoids

NP-Likeness score: 2.874

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Chemical structure download