Summary
IMPPAT Phytochemical identifier: IMPHY010709
Phytochemical name: Cynauricuoside A
Synonymous chemical names:cynauricuoside a
Chemical structure information
SMILES:CO[C@H]1C[C@H](COC[C@H]2[C@@H](OC)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3([C@]4(O)CC[C@@]3(O)C(=O)C)C)O)C2)C)O[C@H]([C@H]1COC[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)COC[C@H]1C[C@@H](OC)[C@H]([C@@H](O1)C)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)CInChI:InChI=1S/C70H108O24/c1-38-49(35-84-32-46-26-53(81-9)50(39(2)87-46)36-86-34-48-28-55(83-11)64(41(4)89-48)94-65-63(76)62(75)61(74)56(31-71)92-65)52(80-8)27-47(88-38)33-85-37-51-40(3)90-60(29-54(51)82-10)91-45-20-21-66(6)44(25-45)19-22-69(78)57(66)30-58(93-59(73)18-17-43-15-13-12-14-16-43)67(7)68(77,42(5)72)23-24-70(67,69)79/h12-19,38-41,45-58,60-65,71,74-79H,20-37H2,1-11H3/b18-17+/t38-,39+,40+,41-,45-,46+,47+,48+,49+,50+,51+,52-,53-,54-,55+,56-,57+,58+,60-,61-,62+,63-,64-,65+,66-,67+,68+,69-,70+/m0/s1InChIKey:PQKKKNBCAVRSLP-FCTLULCYSA-N
DeepSMILES:CO[C@H]C[C@H]COC[C@H][C@@H]OC))C[C@@H]O[C@@H]6C)))O[C@H]CC[C@]C=CC[C@@][C@@H]6C[C@@H]OC=O)/C=C/cccccc6))))))))))[C@][C@]6O)CC[C@@]5O)C=O)C))))))C)))))O))))C6))C)))))))))))))O[C@H][C@H]6COC[C@H]C[C@H]OC))[C@@H][C@H]O6)C))COC[C@H]C[C@@H]OC))[C@H][C@@H]O6)C))O[C@H]O[C@@H]CO))[C@@H][C@H][C@@H]6O))O))O)))))))))))))))))))))C
Functional groups:CC(C)=O, CC=C(C)C, CO, COC, CO[C@@H](C)OC, C[C@H](OC)OC, c/C=C/C(=O)OC
Molecular scaffolds
Scaffold Graph/Node/Bond level:O=C(C=Cc1ccccc1)OC1CC2C3CCC(OC4CCC(COCC5CCC(COCC6CCC(COCC7CCC(OC8CCCCO8)CO7)CO6)CO5)CO4)CC3=CCC2C2CCCC12
Scaffold Graph/Node level:OC(CCC1CCCCC1)OC1CC2C3CCC(OC4CCC(COCC5CCC(COCC6CCC(COCC7CCC(OC8CCCCO8)CO7)CO6)CO5)CO4)CC3CCC2C2CCCC12
Scaffold Graph level:CC(CCC1CCCCC1)CC1CC2C3CCC(CC4CCC(CCCC5CCC(CCCC6CCC(CCCC7CCC(CC8CCCCC8)CC7)CC6)CC5)CC4)CC3CCC2C2CCCC12
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Steroidal glycosides
NP-Likeness score: 1.747
Chemical structure download
