Summary

IMPPAT Phytochemical identifier: IMPHY006721

Phytochemical name: Helianthoside 2

Synonymous chemical names:
helianthoside 2

External chemical identifiers:
CID:44423116, ChEMBL:CHEMBL388346

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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)C[C@H]([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)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O

InChI:
InChI=1S/C64H104O30/c1-24-36(70)40(74)44(78)53(85-24)92-50-47(81)56(88-31(21-66)49(50)91-52-43(77)37(71)28(67)22-83-52)89-35-13-14-61(7)32(60(35,5)6)12-15-62(8)33(61)11-10-26-27-18-59(3,4)16-17-64(27,34(69)19-63(26,62)9)58(82)94-57-51(38(72)29(68)23-84-57)93-54-46(80)42(76)48(25(2)86-54)90-55-45(79)41(75)39(73)30(20-65)87-55/h10,24-25,27-57,65-81H,11-23H2,1-9H3/t24-,25-,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-,61-,62+,63+,64+/m0/s1

InChIKey:
SNAUYRCWNWNXAE-NCXXKHKJSA-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)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]O[C@H]CO))[C@H][C@@H][C@H]6O))O))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[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))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(OC5CC(OC6CCCCO6)C(OC6CCCCO6)CO5)CC4CCC3C1CC2

Scaffold Graph/Node level:
OC(OC1OCCCC1OC1CCC(OC2CCCCO2)CO1)C12CCCCC1C1CCC3C4CCC(OC5CC(OC6CCCCO6)C(OC6CCCCO6)CO5)CC4CCC3C1CC2

Scaffold Graph level:
CC(CC1CCCCC1CC1CCC(CC2CCCCC2)CC1)C12CCCCC1C1CCC3C4CCC(CC5CCC(CC6CCCCC6)C(CC6CCCCC6)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: 1.992

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Chemical structure download