Summary

IMPPAT Phytochemical identifier: IMPHY000268

Phytochemical name: [(1S,2S,4R,5R,6R,9R,10S,11R,13R,14R,18S,20R)-4-acetyloxy-6-(furan-3-yl)-11,15,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-yl] acetate

Synonymous chemical names:
isochuanliansu

External chemical identifiers:
CID:101965424

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Chemical structure information

SMILES:
CC(=O)O[C@H]1C(=O)[C@H]2[C@@]([C@@H]3[C@@]1(C)[C@H](CC3=O)c1ccoc1)(C)[C@H](O)C[C@@H]1[C@]32COC([C@]1([C@@H](C[C@@H]3O)OC(=O)C)C)O

InChI:
InChI=1S/C30H38O11/c1-13(31)40-21-10-20(35)30-12-39-26(37)28(21,4)18(30)9-19(34)29(5)23-17(33)8-16(15-6-7-38-11-15)27(23,3)25(41-14(2)32)22(36)24(29)30/h6-7,11,16,18-21,23-26,34-35,37H,8-10,12H2,1-5H3/t16-,18+,19-,20+,21-,23+,24+,25+,26?,27-,28-,29+,30-/m1/s1

InChIKey:
GEHGAWHOBGXBGC-QWPPDVJESA-N

DeepSMILES:
CC=O)O[C@H]C=O)[C@H][C@@][C@@H][C@@]6C)[C@H]CC5=O)))cccoc5))))))))C)[C@H]O)C[C@@H][C@@]6COC[C@]6[C@@H]C[C@@H]8O)))OC=O)C))))C))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccoc2)C2CC(=O)C3C(CCC4C5CCCC43COC5)C12

Scaffold Graph/Node level:
OC1CC(C2CCOC2)C2CC(O)C3C(CCC4C5CCCC43COC5)C12

Scaffold Graph level:
CC1CC(C2CCCC2)C2CC(C)C3C(CCC4C5CCCC43CCC5)C12

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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: 2.817

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Chemical structure download