Summary

IMPPAT Phytochemical identifier: IMPHY008170

Phytochemical name: Helianthoside 1

Synonymous chemical names:
helianthoside 1

External chemical identifiers:
CID:44423115, ChEMBL:CHEMBL427433

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O

InChI:
InChI=1S/C64H104O29/c1-25-36(69)40(73)44(77)53(84-25)92-51-47(80)49(90-52-43(76)37(70)29(67)23-82-52)32(22-66)87-57(51)88-35-13-14-61(7)33(60(35,5)6)12-15-63(9)34(61)11-10-27-28-20-59(3,4)16-18-64(28,19-17-62(27,63)8)58(81)93-56-50(38(71)30(68)24-83-56)91-54-46(79)42(75)48(26(2)85-54)89-55-45(78)41(74)39(72)31(21-65)86-55/h10,25-26,28-57,65-80H,11-24H2,1-9H3/t25-,26-,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-,61-,62+,63+,64-/m0/s1

InChIKey:
HRLBXTNYZCUPNV-LHHWLQITSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[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]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))O))O)))))))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O))O[C@@H]O[C@@H]C)[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(OC2CCCCO2)CO1)C12CCCCC1C1=CCC3C4CCC(OC5OCC(OC6CCCCO6)CC5OC5CCCCO5)CC4CCC3C1CC2

Scaffold Graph/Node level:
OC(OC1OCCCC1OC1CCC(OC2CCCCO2)CO1)C12CCCCC1C1CCC3C4CCC(OC5OCC(OC6CCCCO6)CC5OC5CCCCO5)CC4CCC3C1CC2

Scaffold Graph level:
CC(CC1CCCCC1CC1CCC(CC2CCCCC2)CC1)C12CCCCC1C1CCC3C4CCC(CC5CCC(CC6CCCCC6)CC5CC5CCCCC5)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: 1.986

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Chemical structure download