Summary

IMPPAT Phytochemical identifier: IMPHY010821

Phytochemical name: Teugin

Synonymous chemical names:
teugin

External chemical identifiers:
CID:76312390, ChEMBL:CHEMBL2269674, ZINC:ZINC000015157287, MolPort-047-145-706

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Chemical structure information

SMILES:
O[C@@H]1C=C2C(=O)OC[C@]32[C@H](C1)[C@@]1(C[C@H](OC1=O)c1ccoc1)[C@@H](C[C@H]3O)C

InChI:
InChI=1S/C20H22O7/c1-10-4-16(22)20-9-26-17(23)13(20)5-12(21)6-15(20)19(10)7-14(27-18(19)24)11-2-3-25-8-11/h2-3,5,8,10,12,14-16,21-22H,4,6-7,9H2,1H3/t10-,12-,14+,15-,16-,19-,20+/m1/s1

InChIKey:
JKNRUJAHBRZVTP-VFVLLFFMSA-N

DeepSMILES:
O[C@@H]C=CC=O)OC[C@@]5[C@H]C9)[C@@]C[C@H]OC5=O)))cccoc5)))))))[C@@H]C[C@H]6O)))C

Functional groups:
CC=C1CCOC1=O, CO, COC(C)=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC23CCCC4(CC(c5ccoc5)OC4=O)C2CCC=C13

Scaffold Graph/Node level:
OC1OCC23CCCC4(CC(C5CCOC5)OC4O)C2CCCC13

Scaffold Graph level:
CC1CCC23CCCC4(CC(C5CCCC5)CC4C)C2CCCC13

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids

NP-Likeness score: 3.36

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Chemical structure download