Summary

IMPPAT Phytochemical identifier: IMPHY015803

Phytochemical name: Lycoperoside A

Synonymous chemical names:
lycoperoside a

External chemical identifiers:
CID:101697624

---

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)NC[C@H](C[C@H]3OC(=O)C)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)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O

InChI:
InChI=1S/C52H85NO23/c1-20-12-33(68-22(3)57)52(53-15-20)21(2)34-29(76-52)14-27-25-7-6-23-13-24(8-10-50(23,4)26(25)9-11-51(27,34)5)69-47-42(66)39(63)43(32(18-56)72-47)73-49-45(75-48-41(65)38(62)36(60)30(16-54)70-48)44(37(61)31(17-55)71-49)74-46-40(64)35(59)28(58)19-67-46/h20-21,23-49,53-56,58-66H,6-19H2,1-5H3/t20-,21-,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+/m0/s1

InChIKey:
POWISKNFFRUCCW-LOIYLXHWSA-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)NC[C@H]C[C@H]6OC=O)C)))))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))O)))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O)))))))O))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2(CC3C(CC4C3CCC3C5CCC(OC6CCC(OC7OCCC(OC8CCCCO8)C7OC7CCCCO7)CO6)CC5CCC34)O2)NC1

Scaffold Graph/Node level:
C1CCC2(CC3C(CC4C3CCC3C5CCC(OC6CCC(OC7OCCC(OC8CCCCO8)C7OC7CCCCO7)CO6)CC5CCC34)O2)NC1

Scaffold Graph level:
C1CCC(CC2CCCC(CC3CCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CC3)C2CC2CCCCC2)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: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Steroidal alkaloids

NP-Likeness score: 2.016

---

Chemical structure download