Summary

IMPPAT Phytochemical identifier: IMPHY014541

Phytochemical name: Cachineside I

Synonymous chemical names:
cachineside i

External chemical identifiers:
CID:101288319, ZINC:ZINC000095909936

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Chemical structure information

SMILES:
O=CC1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@@H]2C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C16H24O9/c1-6-9(19)2-8-7(3-17)5-23-15(11(6)8)25-16-14(22)13(21)12(20)10(4-18)24-16/h3,5-6,8-16,18-22H,2,4H2,1H3/t6-,8+,9-,10+,11+,12+,13-,14+,15-,16-/m0/s1

InChIKey:
OYOXNRVULYNDRW-LUOSXTABSA-N

DeepSMILES:
O=CC=CO[C@H][C@H][C@@H]6C[C@@H][C@@H]5C))O)))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O

Functional groups:
CO, CO[C@H](C)O[C@H]1CCC(C=O)=CO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCC2C(OC2CCCCO2)O1

Scaffold Graph/Node level:
C1CCC(OC2OCCC3CCCC32)OC1

Scaffold Graph level:
C1CCC(CC2CCCC3CCCC32)CC1

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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: 3.143

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Chemical structure download