Summary

IMPPAT Phytochemical identifier: IMPHY014596

Phytochemical name: Arborside D

Synonymous chemical names:
arborside d

External chemical identifiers:
CID:101685135

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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)c2ccccc2)[C@H]([C@H]3O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C24H30O13/c1-33-22(32)12-9-35-23(37-24-20(30)19(29)17(27)13(7-25)36-24)15-11(16(26)18(28)14(12)15)8-34-21(31)10-5-3-2-4-6-10/h2-6,9,11,13-20,23-30H,7-8H2,1H3/t11-,13-,14-,15-,16-,17-,18+,19+,20-,23+,24+/m1/s1

InChIKey:
RLPKXOJGDCPDQA-GJBXJWLOSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@H]COC=O)cccccc6)))))))))[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, cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC1CCC2C=COC(OC3CCCCO3)C21)c1ccccc1

Scaffold Graph/Node level:
OC(OCC1CCC2CCOC(OC3CCCCO3)C21)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCC2CCCC(CC3CCCCC3)C21)C1CCCCC1

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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: 1.765

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Chemical structure download