Summary

IMPPAT Phytochemical identifier: IMPHY006854

Phytochemical name: (1R,2R,5R,6S,10R,11S,12R,15R,16R,18S,19R)-6-(furan-3-yl)-11,16,18-trihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-4-one

Synonymous chemical names:
nimbidinin

External chemical identifiers:
CID:101306757

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Chemical structure information

SMILES:
O[C@H]1C[C@@H](O)[C@@]2([C@H]3[C@@]1(C)[C@H]1CC(=O)[C@]4(C(=CC[C@H]4c4ccoc4)[C@]1(C)[C@@H]([C@@H]3OC2)O)C)C

InChI:
InChI=1S/C26H34O6/c1-23-12-32-20-21(23)26(4,19(29)10-17(23)27)16-9-18(28)24(2)14(13-7-8-31-11-13)5-6-15(24)25(16,3)22(20)30/h6-8,11,14,16-17,19-22,27,29-30H,5,9-10,12H2,1-4H3/t14-,16-,17+,19-,20+,21-,22+,23+,24+,25-,26-/m0/s1

InChIKey:
MWPUYUVXTZFYJY-CINZLWFVSA-N

DeepSMILES:
O[C@H]C[C@@H]O)[C@@][C@H][C@@]6C)[C@H]CC=O)[C@]C=CC[C@H]5cccoc5))))))))[C@]6C)[C@@H][C@@H]%10OC%13)))O))))C)))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C(CC3OCC4CCCC2C43)C2=CCC(c3ccoc3)C12

Scaffold Graph/Node level:
OC1CC2C(CC3OCC4CCCC2C43)C2CCC(C3CCOC3)C12

Scaffold Graph level:
CC1CC2C(CC3CCC4CCCC2C43)C2CCC(C3CCCC3)C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 3.373

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Chemical structure download