Summary

IMPPAT Phytochemical identifier: IMPHY010588

Phytochemical name: 3-[(1R,2R,5R,6R,7R,10S,11S,14S)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]-3-hydroxypropanoic acid

Synonymous chemical names:
deacetylnomilinic acid, deacetylnomilinic acids

External chemical identifiers:
CID:101601415

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Chemical structure information

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

InChI:
InChI=1S/C26H34O9/c1-22(2,32)15-10-17(28)25(5)14(24(15,4)16(27)11-18(29)30)6-8-23(3)19(13-7-9-33-12-13)34-21(31)20-26(23,25)35-20/h7,9,12,14-16,19-20,27,32H,6,8,10-11H2,1-5H3,(H,29,30)/t14-,15+,16?,19+,20-,23+,24-,25+,26-/m1/s1

InChIKey:
OZOFRBKHLATMMU-MKBHYRRPSA-N

DeepSMILES:
OC=O)CC[C@@]C)[C@@H]CC=O)[C@@][C@@H]6CC[C@@][C@@]6O[C@@H]3C=O)O[C@H]7cccoc5)))))))))))C)))))C))))CO)C)C))))O

Functional groups:
CC(=O)O, CC(C)=O, CO, C[C@]12CCOC(=O)[C@H]1O2, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(c2ccoc2)C2CCC3CCCC(=O)C3C23OC13

Scaffold Graph/Node level:
OC1CCCC2CCC3C(C4CCOC4)OC(O)C4OC34C12

Scaffold Graph level:
CC1CC(C2CCCC2)C2CCC3CCCC(C)C3C23CC13

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 2.93

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Chemical structure download