Summary

IMPPAT Phytochemical identifier: IMPHY001812

Phytochemical name: Glucoscillaren A

Synonymous chemical names:
glucoscillaren-a

External chemical identifiers:
CID:114585, ZINC:ZINC000255271443

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3(C(=C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3c2ccc(=O)oc2)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O

InChI:
InChI=1S/C42H62O18/c1-18-35(59-39-34(52)31(49)36(26(16-44)58-39)60-38-32(50)29(47)28(46)25(15-43)57-38)30(48)33(51)37(55-18)56-21-8-11-40(2)20(14-21)5-6-24-23(40)9-12-41(3)22(10-13-42(24,41)53)19-4-7-27(45)54-17-19/h4,7,14,17-18,21-26,28-39,43-44,46-53H,5-6,8-13,15-16H2,1-3H3/t18-,21-,22+,23-,24+,25+,26+,28+,29-,30-,31+,32+,33+,34+,35-,36+,37-,38-,39-,40-,41+,42-/m0/s1

InChIKey:
UHVXHHKIFHGLAJ-HFOYKOELSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H][C@H]C)O[C@H][C@@H][C@@H]6O))O))O[C@H]CC[C@]C=C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5cccc=O)oc6))))))))))C)))))))))C)))))))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)C=C4CCC23)co1

Scaffold Graph/Node level:
OC1CCC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCC(CC7CCCCC7)CC6)CC5)CC4CCC23)CC1

---

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: Steroids

NP Classifier Class: Bufadienolides

NP-Likeness score: 2.107

---

Chemical structure download