Summary

IMPPAT Phytochemical identifier: IMPHY011139

Phytochemical name: tagitinin C

Synonymous chemical names:
tagitinin c

External chemical identifiers:
CID:11256548, ChEMBL:CHEMBL463060, ZINC:ZINC000101559489

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Chemical structure information

SMILES:
O=C(C(C)C)O[C@@H]1C[C@@](C)(O)/C=C/C(=O)/C(=C[C@@H]2[C@@H]1C(=C)C(=O)O2)/C

InChI:
InChI=1S/C19H24O6/c1-10(2)17(21)25-15-9-19(5,23)7-6-13(20)11(3)8-14-16(15)12(4)18(22)24-14/h6-8,10,14-16,23H,4,9H2,1-3,5H3/b7-6+,11-8-/t14-,15-,16+,19+/m1/s1

InChIKey:
DUQSSEQKLJQACA-FESGBCJUSA-N

DeepSMILES:
O=CCC)C))O[C@@H]C[C@@]C)O)/C=C/C=O)/C=C[C@@H][C@@H]%10C=C)C=O)O5))))))/C

Functional groups:
C/C(=C/C)C(=O)/C=C/C, C=C1CCOC1=O, CC(=O)OC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C=CC(=O)C=CCCCC12

Scaffold Graph/Node level:
CC1C(O)OC2CCC(O)CCCCCC21

Scaffold Graph level:
CC1CCCCCC2C(CC1)CC(C)C2C

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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: Sesquiterpenoids

NP Classifier Class: Germacrane sesquiterpenoids

NP-Likeness score: 3.05

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Chemical structure download