Summary

IMPPAT Phytochemical identifier: IMPHY006834

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

Synonymous chemical names:
nimbolin a

External chemical identifiers:
CID:101650373

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Chemical structure information

SMILES:
O=C(O[C@@H]1C2OC[C@]3(C2[C@]([C@@H]2[C@]1(C)C1=CC[C@H]([C@]1(CC2)C)c1cocc1)(C)[C@H](C[C@H]3OC(=O)C)OC(=O)C)C)/C=C/c1ccccc1

InChI:
InChI=1S/C39H46O8/c1-23(40)45-30-20-31(46-24(2)41)39(6)29-16-18-36(3)27(26-17-19-43-21-26)13-14-28(36)38(29,5)35(33-34(39)37(30,4)22-44-33)47-32(42)15-12-25-10-8-7-9-11-25/h7-12,14-15,17,19,21,27,29-31,33-35H,13,16,18,20,22H2,1-6H3/b15-12+/t27-,29-,30+,31-,33?,34?,35+,36+,37+,38-,39-/m0/s1

InChIKey:
GQNAMBZGINRMBH-IBOKIDTJSA-N

DeepSMILES:
O=CO[C@@H]COC[C@]C5[C@][C@@H][C@]9C)C=CC[C@H][C@]5CC9))C))ccocc5)))))))))))C)[C@H]C[C@H]6OC=O)C)))))OC=O)C))))))C)))))))/C=C/cccccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1C2OCC3CCCC(C4CCC5C(=CCC5c5ccoc5)C41)C32

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1C2OCC3CCCC(C4CCC5C(C6CCOC6)CCC5C41)C32

Scaffold Graph level:
CC(CCC1CCCCC1)CC1C2CCC3CCCC(C4CCC5C(C6CCCC6)CCC5C41)C32

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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: 2.813

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Chemical structure download