Summary

IMPPAT Phytochemical identifier: IMPHY011138

Phytochemical name: Tagitinin B

Synonymous chemical names:
tagitinin b

External chemical identifiers:
CID:101967036

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Chemical structure information

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

InChI:
InChI=1S/C19H26O7/c1-9(2)16(21)25-13-7-18(5)8-14(20)19(23,26-18)10(3)6-12-15(13)11(4)17(22)24-12/h6,9,12-15,20,23H,4,7-8H2,1-3,5H3/b10-6-/t12-,13-,14+,15+,18-,19+/m1/s1

InChIKey:
LTBIOJZYGWJYTH-COZIICTNSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C=CC3CCC(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: 2.816

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Chemical structure download