Summary

IMPPAT Phytochemical identifier: IMPHY015473

Phytochemical name: Alliospiroside C

Synonymous chemical names:
alliospiroside c

External chemical identifiers:
CID:4638509

---

Chemical structure information

SMILES:
OC1CC(OC2OCC(C(C2OC2OC(C)C(C(C2O)O)O)O)O)C2(C(=CCC3C2CCC2(C3CC3C2C(C)C2(O3)OCC(C(C2)O)C)C)C1)C

InChI:
InChI=1S/C38H60O13/c1-16-14-47-38(13-24(16)40)17(2)28-26(51-38)12-23-21-7-6-19-10-20(39)11-27(37(19,5)22(21)8-9-36(23,28)4)49-35-33(30(43)25(41)15-46-35)50-34-32(45)31(44)29(42)18(3)48-34/h6,16-18,20-35,39-45H,7-15H2,1-5H3

InChIKey:
CEUOJNPNKKLCDB-UHFFFAOYSA-N

DeepSMILES:
OCCCOCOCCCC6OCOCC)CCC6O))O))O)))))))O))O))))))CC=CCCC6CCCC6CCC5CC)CO5)OCCCC6)O))C))))))))))C))))))))C6))C

Functional groups:
CC=C(C)C, CO, COC(C)(C)OC, COC(C)OC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCC(OC3OCCCC3OC3CCCCO3)C2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCCOC2OC2CCCC3CCC4C5CC6OC7(CCCCO7)CC6C5CCC4C32)OC1

Scaffold Graph level:
C1CCC(CC2CCCCC2CC2CCCC3CCC4C5CC6CC7(CCCCC7)CC6C5CCC4C32)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroidal glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Spirostane steroids

NP-Likeness score: 2.995

---

Chemical structure download