Summary

IMPPAT Phytochemical identifier: IMPHY008401

Phytochemical name: Javanicin B

Synonymous chemical names:
javanicin b

External chemical identifiers:
CID:102060704, ChEMBL:CHEMBL3763943

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Chemical structure information

SMILES:
COC1=CC[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/C21H28O6/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/h7,11-12,14-15,18,22H,6,8-9H2,1-5H3/t11-,12+,14-,15?,18-,20+,21-/m1/s1

InChIKey:
XAVWKOCZAFFPBV-IFGFLWCJSA-N

DeepSMILES:
COC=CC[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, CC=C(OC)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: 3.013

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Chemical structure download