Summary

IMPPAT Phytochemical identifier: IMPHY008288

Phytochemical name: Helianthoside 3

Synonymous chemical names:
helianthoside 3

External chemical identifiers:
CID:44423117, ChEMBL:CHEMBL227302

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(C[C@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C65H106O31/c1-24-36(71)40(75)45(80)54(86-24)95-52-48(83)50(93-53-44(79)37(72)28(69)23-85-53)31(22-68)90-57(52)91-35-13-14-62(7)32(61(35,5)6)12-15-63(8)33(62)11-10-26-27-18-60(3,4)16-17-65(27,34(70)19-64(26,63)9)59(84)96-58-51(42(77)39(74)30(21-67)89-58)94-55-47(82)43(78)49(25(2)87-55)92-56-46(81)41(76)38(73)29(20-66)88-56/h10,24-25,27-58,66-83H,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-,58-,62-,63+,64+,65+/m0/s1

InChIKey:
AYYLWNDUOGPVDY-XARGMJFBSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC=O)[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6C[C@H]%14O)))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))))))))))))))))))))C)C)))))))[C@@H][C@H][C@@H]6O))O))O[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

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

---

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

---

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: 1.999

---

Chemical structure download