Summary

IMPPAT Phytochemical identifier: IMPHY001765

Phytochemical name: Tinnevellin glucoside

Synonymous chemical names:
tinnevellin glucoside

External chemical identifiers:
CID:157631, ZINC:ZINC000006070477, MolPort-005-945-084

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(OC)c3c(c2)cc(c(c3O)C(=O)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C20H24O9/c1-8-4-10-5-11(6-12(27-3)15(10)17(24)14(8)9(2)22)28-20-19(26)18(25)16(23)13(7-21)29-20/h4-6,13,16,18-21,23-26H,7H2,1-3H3/t13-,16-,18+,19-,20-/m1/s1

InChIKey:
FEZDDTIDMGTSLT-CZNQJBLBSA-N

DeepSMILES:
OC[C@H]O[C@@H]OcccOC))ccc6)cccc6O))C=O)C)))C)))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2cc(OC3CCCCO3)ccc2c1

Scaffold Graph/Node level:
C1CCC(OC2CCC3CCCCC3C2)OC1

Scaffold Graph level:
C1CCC(CC2CCC3CCCCC3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Naphthalenes and derivatives

NP-Likeness score: 1.936

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Chemical structure download