Summary

IMPPAT Phytochemical identifier: IMPHY013277

Phytochemical name: 6-O-Syringoylajugol

Synonymous chemical names:
6-o-syringoyl-ajugol

External chemical identifiers:
CID:15736667, ZINC:ZINC000096023875, MolPort-035-706-019

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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@@](C)(O)C[C@H]3OC(=O)c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C24H32O13/c1-24(31)8-14(35-21(30)10-6-12(32-2)17(26)13(7-10)33-3)11-4-5-34-22(16(11)24)37-23-20(29)19(28)18(27)15(9-25)36-23/h4-7,11,14-16,18-20,22-23,25-29,31H,8-9H2,1-3H3/t11-,14+,15+,16+,18+,19-,20+,22-,23-,24-/m0/s1

InChIKey:
GVBVLPSUZPTMSB-PTKOVHFESA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]C)O)C[C@H]5OC=O)cccOC))ccc6)OC)))O)))))))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCC2C(OC3CCCCO3)OC=CC12)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CCC2C(OC3CCCCO3)OCCC12)C1CCCCC1

Scaffold Graph level:
CC(CC1CCC2C(CC3CCCCC3)CCCC12)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Tannins

ClassyFire Subclass: Hydrolyzable tannins

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 2.366

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Chemical structure download