Summary

IMPPAT Phytochemical identifier: IMPHY002742

Phytochemical name: Shinjulactone F

Synonymous chemical names:
shinjulactone f

External chemical identifiers:
CID:101320291, ZINC:ZINC000169642856

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Chemical structure information

SMILES:
OC[C@]12[C@@H]3OC(=O)C[C@H]1[C@@H](C)C(=O)C1=C2[C@@]2([C@H](C3)C(=CC(=O)[C@@]2(O1)O)C)C

InChI:
InChI=1S/C20H22O7/c1-8-4-12(22)20(25)18(3)10(8)5-13-19(7-21)11(6-14(23)26-13)9(2)15(24)16(27-20)17(18)19/h4,9-11,13,21,25H,5-7H2,1-3H3/t9-,10-,11+,13-,18+,19-,20+/m1/s1

InChIKey:
UNIQAUSKHLEZCB-IYLYTXHUSA-N

DeepSMILES:
OC[C@][C@@H]OC=O)C[C@H]6[C@@H]C)C=O)C=C%10[C@@][C@H]C%12)C=CC=O)[C@@]6O9)O))))C)))C

Functional groups:
CC(=O)OC, CC1=CC(=O)[C@]2(O)OC(C(C)=O)=C(C)C2C1, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CC(=O)C3=C4C2C(CC2C=CC(=O)C(O3)C42)O1

Scaffold Graph/Node level:
OC1CC2CC(O)C3OC4C(O)CCC5CC(O1)C2C3C54

Scaffold Graph level:
CC1CC2CC(C)C3CC4C(C)CCC5CC(C1)C2C3C54

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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: Triterpenoids

NP Classifier Class: Quassinoids

NP-Likeness score: 2.654

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Chemical structure download