Summary

IMPPAT Phytochemical identifier: IMPHY012239

Phytochemical name: Tutin

Synonymous chemical names:
tutin

External chemical identifiers:
CID:75729, ChEMBL:CHEMBL297057, ChEBI:9783, ZINC:ZINC000004098201, FDASRS:B69P754702, SureChEMBL:SCHEMBL290472

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Chemical structure information

SMILES:
O=C1O[C@@H]2[C@H]([C@H]1[C@]1(O)[C@H]3O[C@H]3[C@@]3([C@@]1([C@@H]2O)C)CO3)C(=C)C

InChI:
InChI=1S/C15H18O6/c1-5(2)6-7-12(17)20-8(6)9(16)13(3)14(4-19-14)10-11(21-10)15(7,13)18/h6-11,16,18H,1,4H2,2-3H3/t6-,7+,8+,9+,10+,11-,13-,14+,15-/m0/s1

InChIKey:
CCAZWUJBLXKBAY-ULZPOIKGSA-N

DeepSMILES:
O=CO[C@@H][C@H][C@H]5[C@]O)[C@H]O[C@H]3[C@@][C@@]6[C@@H]%10O))C))CO3))))))))C=C)C

Functional groups:
C1O[C@]12CC[C@H]1O[C@H]12, C=C(C)C, CC(=O)OC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CC1C1C3OC3C3(CO3)C1C2

Scaffold Graph/Node level:
OC1OC2CC1C1C3OC3C3(CO3)C1C2

Scaffold Graph level:
CC1CC2CC1C1C3CC3C3(CC3)C1C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

ClassyFire Subclass: Gamma butyrolactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Picrotoxane sesquiterpenoids

NP-Likeness score: 3.651

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Chemical structure download