Summary

IMPPAT Phytochemical identifier: IMPHY013622

Phytochemical name: Elengin

Synonymous chemical names:
elengin

External chemical identifiers:
CID:101630486

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)C[C@]4([C@H]([C@]3(C)CO)[C@H](O)C[C@@]3([C@@H]4CC=C4[C@@]3(C)C[C@H]([C@@]3([C@H]4CC(C)(C)CC3)C(=O)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C64H104O33/c1-22-34(72)38(76)43(81)54(89-22)94-48-29(70)19-86-53(46(48)84)93-47-23(2)90-55(45(83)41(47)79)95-49-35(73)28(69)18-87-57(49)97-58(85)64-12-11-59(3,4)13-25(64)24-9-10-32-60(5)14-27(68)51(61(6,21-66)50(60)26(67)15-63(32,8)62(24,7)16-33(64)71)96-56-44(82)40(78)37(75)31(92-56)20-88-52-42(80)39(77)36(74)30(17-65)91-52/h9,22-23,25-57,65-84H,10-21H2,1-8H3/t22-,23-,25-,26+,27-,28-,29+,30+,31+,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49+,50+,51-,52+,53-,54-,55-,56-,57-,60+,61-,62+,63+,64+/m0/s1

InChIKey:
SSUZWBCHVFWOCW-CAQULIFWSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@H]O[C@@H]O[C@H][C@@H]O)C[C@][C@H][C@]6C)CO)))[C@H]O)C[C@@][C@@H]6CC=C[C@@]6C)C[C@H][C@@][C@H]6CCC)C)CC6)))))C=O)O[C@@H]OC[C@@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))))))))))))O))O))))))))O))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC, CO[C@H](C)OC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1OCCCC1OC1CCC(OC2CC(OC3CCCCO3)CCO2)CO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCC(COC6CCCCO6)O5)CC4CCC3C1CC2

Scaffold Graph/Node level:
OC(OC1OCCCC1OC1CCC(OC2CC(OC3CCCCO3)CCO2)CO1)C12CCCCC1C1CCC3C4CCC(OC5CCCC(COC6CCCCO6)O5)CC4CCC3C1CC2

Scaffold Graph level:
CC(CC1CCCCC1CC1CCC(CC2CCCC(CC3CCCCC3)C2)CC1)C12CCCCC1C1CCC3C4CCC(CC5CCCC(CCC6CCCCC6)C5)CC4CCC3C1CC2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 2.032

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Chemical structure download