Summary

IMPPAT Phytochemical identifier: IMPHY010458

Phytochemical name: [(2S,4R,8S,9R,12R)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate

Synonymous chemical names:
tagitinin a

External chemical identifiers:
CID:102004628

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Chemical structure information

SMILES:
O=C(C(C)C)O[C@@H]1CC2(C)OC(C[C@H]2O)([C@H](C[C@@H]2[C@@H]1C(=C)C(=O)O2)C)O

InChI:
InChI=1S/C19H28O7/c1-9(2)16(21)25-13-7-18(5)14(20)8-19(23,26-18)10(3)6-12-15(13)11(4)17(22)24-12/h9-10,12-15,20,23H,4,6-8H2,1-3,5H3/t10-,12+,13+,14+,15-,18?,19?/m0/s1

InChIKey:
HREHFPZHVCNOMQ-LVQIJOAWSA-N

DeepSMILES:
O=CCC)C))O[C@@H]CCC)OCC[C@H]5O)))[C@H]C[C@@H][C@@H]9C=C)C=O)O5))))))C))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CCC3CCC(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: 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: 3.195

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Chemical structure download