Summary

IMPPAT Phytochemical identifier: IMPHY010769

Phytochemical name: Cyclotagitinin C

Synonymous chemical names:
cyclotagitinin c

Chemical structure information

SMILES:
O=C(C(C)C)O[C@@H]1C[C@@](C)(O)[C@H]2C(=C(C(=O)C2)C)[C@@H]2[C@@H]1C(=C)C(=O)O2

InChI:
InChI=1S/C19H24O6/c1-8(2)17(21)24-13-7-19(5,23)11-6-12(20)9(3)14(11)16-15(13)10(4)18(22)25-16/h8,11,13,15-16,23H,4,6-7H2,1-3,5H3/t11-,13-,15-,16-,19-/m1/s1

InChIKey:
DURWXVUTAMDJGE-SSFGXONLSA-N

DeepSMILES:
O=CCC)C))O[C@@H]C[C@@]C)O)[C@H]C=CC=O)C5))C))[C@@H][C@@H]7C=C)C=O)O5

Functional groups:
C=C1CCOC1=O, CC(=O)OC, CC1=C(C)CCC1=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C3=CC(=O)CC3CCCC12

Scaffold Graph/Node level:
CC1C(O)OC2C3CC(O)CC3CCCC12

Scaffold Graph level:
CC1CC2CCCC3C(C)C(C)CC3C2C1

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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: Guaiane sesquiterpenoids

NP-Likeness score: 2.893

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Chemical structure download