Summary

IMPPAT Phytochemical identifier: IMPHY011141

Phytochemical name: Tagitinin F

Synonymous chemical names:
tagitinin f

External chemical identifiers:
CID:5281501, ChEBI:9390, ZINC:ZINC000004098189, MolPort-039-052-442

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Chemical structure information

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

InChI:
InChI=1S/C19H24O6/c1-10(2)16(20)24-14-9-18(5)6-7-19(22,25-18)11(3)8-13-15(14)12(4)17(21)23-13/h6-8,10,13-15,22H,4,9H2,1-3,5H3/b11-8-/t13-,14-,15+,18+,19-/m1/s1

InChIKey:
XJUPOHKZSDZNBE-QDHYIOMWSA-N

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

Functional groups:
C/C(=C/C)[C@@]1(O)C=CCO1, C=C1CCOC1=O, CC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C=CC3C=CC(CCC12)O3

Scaffold Graph/Node level:
CC1C(O)OC2CCC3CCC(CCC21)O3

Scaffold Graph level:
CC1CC2CCC3CCC(CCC2C1C)C3

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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: Germacrane sesquiterpenoids

NP-Likeness score: 3.218

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Chemical structure download