Summary

IMPPAT Phytochemical identifier: IMPHY000801

Phytochemical name: Tinosinen

Synonymous chemical names:
tinosinen

External chemical identifiers:
CID:45359937, ZINC:ZINC000100162139, MolPort-005-945-264

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Chemical structure information

SMILES:
OC/C=C/c1cc(OC)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@]([C@H]1O)(O)CO)O

InChI:
InChI=1S/C22H32O13/c1-30-12-6-11(4-3-5-23)7-13(31-2)17(12)34-20-16(27)18(15(26)14(8-24)33-20)35-21-19(28)22(29,9-25)10-32-21/h3-4,6-7,14-16,18-21,23-29H,5,8-10H2,1-2H3/b4-3+/t14-,15-,16-,18+,19+,20+,21+,22-/m1/s1

InChIKey:
LPFQFJKAHSGCFJ-LJIKAXRCSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(OC2CC(OC3CCCO3)CCO2)cc1

Scaffold Graph/Node level:
C1CCC(OC2CC(OC3CCCO3)CCO2)CC1

Scaffold Graph level:
C1CCC(CC2CCCC(CC3CCCC3)C2)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: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 2.237

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Chemical structure download