Summary

IMPPAT Phytochemical identifier: IMPHY011140

Phytochemical name: Tagitinin E

Synonymous chemical names:
tagitinin e

External chemical identifiers:
CID:101967037, ZINC:ZINC000238753799

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Chemical structure information

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

InChI:
InChI=1S/C19H26O6/c1-9(2)17(21)24-14-8-19(5)15(25-19)7-12(20)10(3)6-13-16(14)11(4)18(22)23-13/h6,9,12-16,20H,4,7-8H2,1-3,5H3/b10-6-/t12-,13+,14+,15+,16-,19+/m0/s1

InChIKey:
QSOMGPFBPSJEFH-JURZNGMHSA-N

DeepSMILES:
O=CCC)C))O[C@@H]C[C@@]C)O[C@@H]3C[C@@H]/C=C[C@@H][C@@H]%11C=C)C=O)O5))))))/C))O

Functional groups:
C/C(C)=C/C, C=C1CCOC1=O, CC(=O)OC, CO, C[C@H]1O[C@@]1(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C=CCCC3OC3CCC12

Scaffold Graph/Node level:
CC1C(O)OC2CCCCC3OC3CCC21

Scaffold Graph level:
CC1CC2CCCCC3CC3CCC2C1C

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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: 3.354

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Chemical structure download