Summary
SMILES: COc1ccc(cc1)/C=C/C(=O)O[C@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)OC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)CO)(C)CC[C@@H]1[C@]3(C)C[C@@H]([C@@H]([C@@]1(C)C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)(C)CInChI: InChI=1S/C81H122O39/c1-31-46(87)51(92)56(97)68(107-31)116-63-60(101)72(109-33(3)61(63)115-67-55(96)50(91)42(29-106-67)113-70-58(99)53(94)48(89)40(27-82)111-70)118-65-64(117-69-57(98)52(93)47(88)32(2)108-69)62(114-45(86)18-13-35-11-14-36(105-10)15-12-35)34(4)110-73(65)120-75(104)80-22-21-76(5,6)25-38(80)37-16-17-43-77(7)26-39(85)66(119-71-59(100)54(95)49(90)41(28-83)112-71)79(9,74(102)103)44(77)19-20-78(43,8)81(37,30-84)24-23-80/h11-16,18,31-34,38-44,46-73,82-85,87-101H,17,19-30H2,1-10H3,(H,102,103)/b18-13+/t31-,32-,33-,34+,38-,39-,40+,41+,42+,43+,44+,46-,47-,48-,49+,50-,51+,52+,53-,54-,55+,56+,57+,58?,59+,60+,61-,62-,63-,64-,65+,66-,67-,68-,69-,70-,71-,72-,73-,77+,78+,79-,80-,81-/m0/s1InChIKey: ARSZFSLDAVWWJY-LDQGSHSVSA-N
DeepSMILES: COcccccc6))/C=C/C=O)O[C@H][C@@H]C)O[C@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O[C@@H]O[C@H]CO))[C@@H][C@@H][C@@H]6O))O))O)))))))))))))))))OC=O)[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6CC%14))CO)))C)CC[C@@H][C@]6C)C[C@@H][C@@H][C@@]6C)C=O)O)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))))))))))))))C)C
Scaffold Graph/Node/Bond level: O=C(C=Cc1ccccc1)OC1COC(OC(=O)C23CCCCC2C2=CCC4C5CCC(OC6CCCCO6)CC5CCC4C2CC3)C(OC2CC(OC3CCCCO3)C(OC3CCC(OC4CCCCO4)CO3)CO2)C1OC1CCCCO1
Scaffold Graph/Node level: OC(CCC1CCCCC1)OC1COC(OC(O)C23CCCCC2C2CCC4C5CCC(OC6CCCCO6)CC5CCC4C2CC3)C(OC2CC(OC3CCCCO3)C(OC3CCC(OC4CCCCO4)CO3)CO2)C1OC1CCCCO1
Scaffold Graph level: CC(CCC1CCCCC1)CC1CCC(CC(C)C23CCCCC2C2CCC4C5CCC(CC6CCCCC6)CC5CCC4C2CC3)C(CC2CCC(CC3CCC(CC4CCCCC4)CC3)C(CC3CCCCC3)C2)C1CC1CCCCC1
Functional groups: CC(=O)O; CC(=O)O[C@@H](C)OC; CC=C(C)C; CO; CO[C@@H](C)OC; CO[C@H](C)OC; C[C@H](OC)OC; c/C=C/C(=O)OC; cOC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Prenol lipids
ClassyFire Subclass: Terpene glycosides
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Oleanane triterpenoids
Synonymous chemical names:senegin iv
External chemical identifiers:CID:71448934
Chemical structure download
