Summary

IMPPAT Phytochemical identifier: IMPHY009139

Phytochemical name: Yuccaloiside B

Synonymous chemical names:
yuccaloiside b

External chemical identifiers:
CID:101609653

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)O)O

InChI:
InChI=1S/C57H94O27/c1-21-8-13-57(73-20-21)22(2)34-29(84-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)75-51-43(70)40(67)47(33(19-61)78-51)81-54-49(39(66)36(63)30(16-58)77-54)83-53-45(72)48(37(64)31(17-59)76-53)82-52-44(71)41(68)46(32(18-60)79-52)80-50-42(69)38(65)35(62)23(3)74-50/h21-54,58-72H,6-20H2,1-5H3/t21-,22+,23+,24+,25+,26-,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-/m1/s1

InChIKey:
ZBCWIOUFBGQFEV-VWNDISCJSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H]CO6))C))))))))))C)))))))))C))))))[C@@H][C@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))))))))O)))))))O))O)))))))O))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCC(OC3CCOC(OC4CCCOC4OC4CCC(OC5CCC6C(CCC7C6CCC6C8CC9(CCCCO9)OC8CC67)C5)OC4)C3)OC2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCC(OC3CCOC(OC4CCCOC4OC4CCC(OC5CCC6C(CCC7C6CCC6C8CC9(CCCCO9)OC8CC67)C5)OC4)C3)OC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCCC(CC4CCCCC4CC4CCC(CC5CCC6C(CCC7C6CCC6C8CC9(CCCCC9)CC8CC67)C5)CC4)C3)CC2)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: 1.825

---

Chemical structure download