Summary

IMPPAT Phytochemical identifier: IMPHY000695

Phytochemical name: Amarolide

Synonymous chemical names:
amarolide

External chemical identifiers:
CID:460539, ChEMBL:CHEMBL345221, ZINC:ZINC000006488580, FDASRS:R289636IZ6

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Chemical structure information

SMILES:
O=C1O[C@@H]2C[C@H]3[C@H](C)C[C@@H](C(=O)[C@@]3([C@@H]3[C@@]2([C@@H](C1)[C@@H](C)C(=O)[C@H]3O)C)C)O

InChI:
InChI=1S/C20H28O6/c1-8-5-12(21)18(25)20(4)10(8)6-13-19(3)11(7-14(22)26-13)9(2)15(23)16(24)17(19)20/h8-13,16-17,21,24H,5-7H2,1-4H3/t8-,9-,10+,11+,12+,13-,16-,17+,19-,20+/m1/s1

InChIKey:
UNWAHVGSROASNT-HXNJGWPRSA-N

DeepSMILES:
O=CO[C@@H]C[C@H][C@H]C)C[C@@H]C=O)[C@@]6[C@@H][C@@]%10[C@@H]C%14)[C@@H]C)C=O)[C@H]6O)))))C)))C)))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CC(=O)OC3CC4CCCC(=O)C4C(C1)C23

Scaffold Graph/Node level:
OC1CC2CC(O)OC3CC4CCCC(O)C4C(C1)C23

Scaffold Graph level:
CC1CC2CC(C)CC3C4C(C)CCCC4CC(C1)C23

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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: 3.222

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Chemical structure download