Summary

IMPPAT Phytochemical identifier: IMPHY006770

Phytochemical name: [(2S,4S,7R,9R,13S,14R,15S,17S)-4-acetyloxy-15-methoxy-2,14,17-trimethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] 1,3-benzodioxole-5-carboxylate

Synonymous chemical names:
javanicin n

External chemical identifiers:
CID:132472136

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Chemical structure information

SMILES:
CO[C@H]1[C@H](C)[C@@H]2CC(=O)O[C@H]3[C@@]2(C(C1OC(=O)c1ccc2c(c1)OCO2)[C@]1(C)[C@@H](C3)CC[C@@H](C1=O)OC(=O)C)C

InChI:
InChI=1S/C30H36O10/c1-14-18-12-23(32)39-22-11-17-7-9-20(38-15(2)31)27(33)29(17,3)26(30(18,22)4)25(24(14)35-5)40-28(34)16-6-8-19-21(10-16)37-13-36-19/h6,8,10,14,17-18,20,22,24-26H,7,9,11-13H2,1-5H3/t14-,17-,18+,20+,22-,24+,25?,26?,29+,30-/m1/s1

InChIKey:
YCZNVLDLPPSWPK-OCAQMLFFSA-N

DeepSMILES:
CO[C@H][C@H]C)[C@@H]CC=O)O[C@H][C@@]6CC%10OC=O)cccccc6)OCO5)))))))))))[C@]C)[C@@H]C6)CC[C@@H]C6=O))OC=O)C)))))))))C

Functional groups:
CC(=O)OC, CC(C)=O, COC, c1cOCO1, cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCC(OC(=O)c3ccc4c(c3)OCO4)C3C4C(=O)CCCC4CC(O1)C23

Scaffold Graph/Node level:
OC1CC2CCC(OC(O)C3CCC4OCOC4C3)C3C4C(O)CCCC4CC(O1)C23

Scaffold Graph level:
CC1CC2CCC(CC(C)C3CCC4CCCC4C3)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: 2.194

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Chemical structure download