Summary

IMPPAT Phytochemical identifier: IMPHY006095

Phytochemical name: Neoquassin

Synonymous chemical names:
neoquassin

External chemical identifiers:
CID:72964, ChEMBL:CHEMBL517757, ChEBI:7512, FDASRS:9MQ0P9426V, SureChEMBL:SCHEMBL1276842

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Chemical structure information

SMILES:
COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1C(=O)C(=C([C@H]3[C@@]1([C@@H](C2)OC(C3)O)C)C)OC

InChI:
InChI=1S/C22H30O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15-16,19,23H,8-9H2,1-6H3/t10-,12+,13+,15-,16?,19+,21-,22+/m1/s1

InChIKey:
BDQNCUODBJZKIY-NUPPOKJBSA-N

DeepSMILES:
COC=C[C@@H]C)[C@H][C@@]C6=O))C)[C@H]C=O)C=C[C@H][C@@]6[C@@H]C%10)OCC6)O))))C)))C))OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC2CC3OCCC4C=CC(=O)C(C12)C43

Scaffold Graph/Node level:
OC1CCCC2CC3OCCC4CCC(O)C(C12)C43

Scaffold Graph level:
CC1CCCC2CC3CCCC4CCC(C)C(C12)C43

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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: 3.397

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Chemical structure download