Summary
SMILES: OC[C@H]1O[C@@H](OC2CCC3(C(=CCC4C3CCC3(C4CC4C3[C@H](C)[C@@](O4)(O)CCC(CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[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[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)OInChI: InChI=1S/C57H94O26/c1-21(20-73-50-42(67)40(65)37(62)32(18-58)78-50)10-15-57(72)22(2)34-31(83-57)17-30-28-9-8-26-16-27(11-13-55(26,6)29(28)12-14-56(30,34)7)77-54-49(82-52-44(69)39(64)36(61)24(4)75-52)46(71)48(33(19-59)79-54)81-53-45(70)41(66)47(25(5)76-53)80-51-43(68)38(63)35(60)23(3)74-51/h8,21-25,27-54,58-72H,9-20H2,1-7H3/t21?,22-,23-,24-,25-,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+/m0/s1InChIKey: YHKROSUJLZTZDS-IOLWVCCESA-N
DeepSMILES: OC[C@H]O[C@@H]OCCCCC=CCCC6CCCC6CCC5[C@H]C)[C@@]O5)O)CCCCO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@@H]C)[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[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O
Scaffold Graph/Node/Bond level: C1=C2CC(OC3OCC(OC4CCC(OC5CCCCO5)CO4)CC3OC3CCCCO3)CCC2C2CCC3C4CC(CCCCOC5CCCCO5)OC4CC3C2C1
Scaffold Graph/Node level: C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OCC(OC6CCC(OC7CCCCO7)CO6)CC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1
Scaffold Graph level: C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCC(CC8CCC(CC9CCCCC9)CC8)CC7CC7CCCCC7)CC6CCC54)C3C2)CC1
Functional groups: CC=C(C)C; CO; CO[C@@H](C)OC; CO[C@H](C)OC; CO[C@](C)(C)O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Steroidal glycosides
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Steroids
NP Classifier Class: Furostane steroids
Synonymous chemical names:asperoside, dichotomin
External chemical identifiers:CID:3085030
Chemical structure download
