Summary

IMPPAT Phytochemical identifier: IMPHY008427

Phytochemical name: Louisfieserone

Synonymous chemical names:
louisfieserone

External chemical identifiers:
CID:101324818, ZINC:ZINC000085997952

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Chemical structure information

SMILES:
O=C1C[C@H](OC2=C1[C@]1(O)[C@@H]3C([C@@]2(C)C(=O)[C@@]1(C)OC3)(C)C)c1ccccc1

InChI:
InChI=1S/C22H24O5/c1-19(2)15-11-26-21(4)18(24)20(19,3)17-16(22(15,21)25)13(23)10-14(27-17)12-8-6-5-7-9-12/h5-9,14-15,25H,10-11H2,1-4H3/t14-,15-,20+,21+,22+/m0/s1

InChIKey:
NZANVYUIDHOMEY-VTKNXMALSA-N

DeepSMILES:
O=CC[C@H]OC=C6[C@]O)[C@@H]C[C@@]6C)C=O)[C@@]6C)OC7)))))C)C)))))))cccccc6

Functional groups:
CC(C)=O, CC1=C(C)C(=O)CCO1, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)OC2=C1C1C3COC1C(=O)C2C3

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C3CC4COC(C3O)C4C12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C3CC4CCC(C3C)C4C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Oxepanes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids, Terpenoids

NP-Likeness score: 1.456

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Chemical structure download