Summary

IMPPAT Phytochemical identifier: IMPHY008339

Phytochemical name: Javanicin I

Synonymous chemical names:
javanicin i

External chemical identifiers:
CID:14890459, ChEMBL:CHEMBL3763759, ZINC:ZINC000238756157

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Chemical structure information

SMILES:
COC1=CC[C@H]2[C@@](C1=O)(C)[C@H]1C(=O)C(=C(C3=CC(=O)O[C@H](C2)[C@]13C)C)OC

InChI:
InChI=1S/C21H24O6/c1-10-12-9-15(22)27-14-8-11-6-7-13(25-4)19(24)20(11,2)18(21(12,14)3)16(23)17(10)26-5/h7,9,11,14,18H,6,8H2,1-5H3/t11-,14-,18-,20+,21-/m1/s1

InChIKey:
WZTFFOWLXLVKHV-QKKAGYGWSA-N

DeepSMILES:
COC=CC[C@H][C@@]C6=O))C)[C@H]C=O)C=CC=CC=O)O[C@H]C%12)[C@]%106C)))))))C))OC

Functional groups:
CC=C(OC)C(C)=O, COC1=C(C)C2=CC(=O)OCC2CC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C=CC(=O)C3C4C(=O)C=CCC4CC(O1)C23

Scaffold Graph/Node level:
OC1CC2CCC(O)C3C4C(O)CCCC4CC(O1)C23

Scaffold Graph level:
CC1CC2CCC(C)C3C4C(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: 2.347

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Chemical structure download