Summary

IMPPAT Phytochemical identifier: IMPHY007640

Phytochemical name: Arbortristoside E

Synonymous chemical names:
arbortristoside e

External chemical identifiers:
CID:14632884, ZINC:ZINC000255198717

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Chemical structure information

SMILES:
COc1ccc(cc1)/C=C/C(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)[C@H]([C@H]3O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C27H34O13/c1-12-18-19(22(31)20(12)29)15(25(34)36-3)10-38-26(18)40-27-24(33)23(32)21(30)16(39-27)11-37-17(28)9-6-13-4-7-14(35-2)8-5-13/h4-10,12,16,18-24,26-27,29-33H,11H2,1-3H3/b9-6+/t12-,16-,18-,19-,20-,21-,22+,23+,24-,26+,27+/m1/s1

InChIKey:
BFVPQNASGKMXJQ-WBDYHHAWSA-N

DeepSMILES:
COcccccc6))/C=C/C=O)OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@H]C)[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, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCC1CCCC(OC2OC=CC3CCCC32)O1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCC1CCCC(OC2OCCC3CCCC32)O1

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CCCC(CC2CCCC3CCCC32)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: 1.717

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Chemical structure download