Summary

IMPPAT Phytochemical identifier: IMPHY008320

Phytochemical name: Javanicin U

Synonymous chemical names:
javanicin u

External chemical identifiers:
CID:101613414, ZINC:ZINC000238784325

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Chemical structure information

SMILES:
COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1[C@H](O)[C@@H](OC(=O)C)[C@@]([C@H]3[C@@]1([C@@H](C2)OC(=O)C3)C)(C)O

InChI:
InChI=1S/C23H32O8/c1-10-7-13(29-6)19(27)21(3)12(10)8-15-22(4)14(9-16(25)31-15)23(5,28)20(30-11(2)24)17(26)18(21)22/h7,10,12,14-15,17-18,20,26,28H,8-9H2,1-6H3/t10-,12+,14-,15-,17+,18-,20-,21+,22-,23+/m1/s1

InChIKey:
ABTIPEBPCWBGPQ-IAGNTRGHSA-N

DeepSMILES:
COC=C[C@@H]C)[C@H][C@@]C6=O))C)[C@H][C@H]O)[C@@H]OC=O)C)))[C@@][C@H][C@@]6[C@@H]C%10)OC=O)C6))))C)))C)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCC3C4C(=O)C=CCC4CC(O1)C23

Scaffold Graph/Node level:
OC1CC2CCCC3C4C(O)CCCC4CC(O1)C23

Scaffold Graph level:
CC1CC2CCCC3C4C(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: 3.569

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Chemical structure download