Summary

IMPPAT Phytochemical identifier: IMPHY007639

Phytochemical name: Arbortristoside D

Synonymous chemical names:
arbortristoside d

External chemical identifiers:
CID:14632886, ZINC:ZINC000255234235

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](COC(=O)/C=C/c2ccc(c(c2)O)O)[C@H]([C@H]3O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C26H32O15/c1-37-24(36)12-9-39-25(41-26-23(35)22(34)20(32)15(7-27)40-26)18-11(19(31)21(33)17(12)18)8-38-16(30)5-3-10-2-4-13(28)14(29)6-10/h2-6,9,11,15,17-23,25-29,31-35H,7-8H2,1H3/b5-3+/t11-,15-,17-,18-,19-,20-,21+,22+,23-,25+,26+/m1/s1

InChIKey:
MHNHQOVNRYKGDF-WBDXUMFHSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@H]COC=O)/C=C/cccccc6)O))O))))))))))[C@H][C@H]5O))O)))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1, c/C=C/C(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCC1CCC2C=COC(OC3CCCCO3)C21

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCC1CCC2CCOC(OC3CCCCO3)C21

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CCC2CCCC(CC3CCCCC3)C21

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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: 2.008

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Chemical structure download