Summary

IMPPAT Phytochemical identifier: IMPHY010185

Phytochemical name: methyl (1S,4aR,6S,7R,7aR)-6-[(2S,3R,4S)-3-ethenyl-4-(2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,

Synonymous chemical names:
cantleyoside

External chemical identifiers:
CID:101614437

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Chemical structure information

SMILES:
O=CC[C@H]1[C@@H](C=C)[C@@H](OC=C1C(=O)O[C@H]1C[C@@H]2[C@H]([C@H]1C)[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C33H46O19/c1-4-13-14(5-6-34)16(10-46-30(13)51-32-26(41)24(39)22(37)19(8-35)49-32)29(44)48-18-7-15-17(28(43)45-3)11-47-31(21(15)12(18)2)52-33-27(42)25(40)23(38)20(9-36)50-33/h4,6,10-15,18-27,30-33,35-42H,1,5,7-9H2,2-3H3/t12-,13+,14-,15-,18-,19+,20+,21-,22+,23+,24-,25-,26+,27+,30-,31-,32-,33-/m0/s1

InChIKey:
GXXXVFMBJGIYPK-WZNKJWLISA-N

DeepSMILES:
O=CC[C@H][C@@H]C=C))[C@@H]OC=C6C=O)O[C@H]C[C@@H][C@H][C@H]5C))[C@@H]OC=C6C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC2C=COC(OC3CCCCO3)C2C1)C1=COC(OC2CCCCO2)CC1

Scaffold Graph/Node level:
OC(OC1CC2CCOC(OC3CCCCO3)C2C1)C1CCC(OC2CCCCO2)OC1

Scaffold Graph level:
CC(CC1CC2CCCC(CC3CCCCC3)C2C1)C1CCC(CC2CCCCC2)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, Secoiridoid monoterpenoids

NP-Likeness score: 2.084

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Chemical structure download