Summary

IMPPAT Phytochemical identifier: IMPHY008917

Phytochemical name: Arborside B

Synonymous chemical names:
arborside b

External chemical identifiers:
CID:182903, ZINC:ZINC000140900689

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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](C)[C@H](C3)OC(=O)c2ccccc2)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C24H30O11/c1-11-15(33-21(29)12-6-4-3-5-7-12)8-13-14(22(30)31-2)10-32-23(17(11)13)35-24-20(28)19(27)18(26)16(9-25)34-24/h3-7,10-11,13,15-20,23-28H,8-9H2,1-2H3/t11-,13+,15-,16+,17+,18+,19-,20+,23-,24-/m0/s1

InChIKey:
SRHCEINKSBRPGZ-YDAJUWBCSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@H]C)[C@H]C5)OC=O)cccccc6))))))))))))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(OC1CC2C=COC(OC3CCCCO3)C2C1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CC2CCOC(OC3CCCCO3)C2C1)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2CCCC(CC3CCCCC3)C2C1)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: 2.137

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Chemical structure download