Summary

IMPPAT Phytochemical identifier: IMPHY002051

Phytochemical name: Inerminoside A

Synonymous chemical names:
inerminoside a, inerminoside a(2'-o-[5"-o-(8-hydroxy-2,6-dimethyl-2(e)-octenoyl)β-d-apiofuranosyl]-mussaenosidic acid)

External chemical identifiers:
CID:11972489

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Chemical structure information

SMILES:
OCCC(CC/C=C(/C(=O)OC[C@]1(O)CO[C@@H](C1O)OC1C(OC(C(C1O)O)CO)OC1OC=C(C2C1[C@@](C)(O)CC2)C(=O)O)C)C

InChI:
InChI=1S/C31H48O16/c1-15(8-10-32)5-4-6-16(2)26(39)43-13-31(41)14-44-29(24(31)36)46-23-22(35)21(34)19(11-33)45-28(23)47-27-20-17(7-9-30(20,3)40)18(12-42-27)25(37)38/h6,12,15,17,19-24,27-29,32-36,40-41H,4-5,7-11,13-14H2,1-3H3,(H,37,38)/b16-6+/t15?,17?,19?,20?,21?,22?,23?,24?,27?,28?,29-,30+,31+/m1/s1

InChIKey:
FLJKFRKXSGKIEW-RIGXHGBKSA-N

DeepSMILES:
OCCCCC/C=C/C=O)OC[C@]O)CO[C@@H]C5O))OCCOCCC6O))O))CO))))OCOC=CCC6[C@@]C)O)CC5)))))C=O)O)))))))))))))))))C)))))C

Functional groups:
C/C=C(C)C(=O)OC, CO, COC(C)OC1CCC(C(=O)O)=CO1, CO[C@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCC2C(OC2OCCCC2OC2CCCO2)O1

Scaffold Graph/Node level:
C1COC(OC2CCCOC2OC2OCCC3CCCC32)C1

Scaffold Graph level:
C1CCC(CC2CCCCC2CC2CCCC3CCCC32)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 2.831

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Chemical structure download