Summary

IMPPAT Phytochemical identifier: IMPHY005131

Phytochemical name: Cantalasaponin 3

Synonymous chemical names:
cantalasaponin 3

External chemical identifiers:
CID:175951

---

Chemical structure information

SMILES:
OCC1OC(OC2CCC3(C(C2)CCC2C3CCC3(C2CC2C3C(C)C3(O2)CCC(CO3)C)C)C)C(C(C1OC1OCC(C(C1O)O)O)O)OC1C(O)C(O)C(C(C1OC1OC(CO)C(C(C1O)O)O)O)O

InChI:
InChI=1S/C50H82O22/c1-19-7-12-50(65-17-19)20(2)30-27(72-50)14-25-23-6-5-21-13-22(8-10-48(21,3)24(23)9-11-49(25,30)4)66-47-44(40(63)41(29(16-52)68-47)70-45-38(61)31(54)26(53)18-64-45)69-42-36(59)34(57)35(58)37(60)43(42)71-46-39(62)33(56)32(55)28(15-51)67-46/h19-47,51-63H,5-18H2,1-4H3

InChIKey:
FYOUZAVGEYRIAZ-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCCCCC6)CCCC6CCCC6CCC5CC)CO5)CCCCO6))C))))))))))C)))))))))C))))))CCC6OCOCCCC6O))O))O)))))))O))OCCO)CO)CCC6OCOCCO))CCC6O))O))O)))))))O))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C(OC3CCCCC3OC3CCCCO3)C2)OC1

Scaffold Graph/Node level:
C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C(OC3CCCCC3OC3CCCCO3)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C(CC3CCCCC3CC3CCCCC3)C2)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: 2.099

---

Chemical structure download