Summary

SMILES: OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O)O
InChI: InChI=1S/C46H66O11/c1-41(2)19-21-46(40(52)53)22-20-44(6)27(28(46)24-41)11-13-33-43(5)17-16-34(42(3,4)32(43)15-18-45(33,44)7)56-39-37(51)36(50)38(31(25-47)55-39)57-35(49)14-10-26-9-12-29(48)30(23-26)54-8/h9-12,14,23,28,31-34,36-39,47-48,50-51H,13,15-22,24-25H2,1-8H3,(H,52,53)/b14-10+/t28-,31-,32?,33-,34+,36-,37-,38-,39+,43+,44-,45-,46+/m1/s1
InChIKey: FCPLRYADJZOOHV-DCOKIVPXSA-N
DeepSMILES: OC[C@H]O[C@@H]O[C@H]CC[C@]CC6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)OC)))O))))))))))O))O
Scaffold Graph/Node/Bond level: O=C(C=Cc1ccccc1)OC1CCC(OC2CCC3C(CCC4C5CCC6CCCCC6C5=CCC34)C2)OC1
Scaffold Graph/Node level: OC(CCC1CCCCC1)OC1CCC(OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1
Scaffold Graph level: CC(CCC1CCCCC1)CC1CCC(CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1
Functional groups: CO; CC(=O)O; CO[C@@H](C)OC; c/C=C/C(=O)OC; CC=C(C)C; cOC; cO

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Chemical classification

ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Terpene glycosides
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Oleanane triterpenoids

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Synonymous chemical names:
Justicisaponin I, justicisaponin-i

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External chemical identifiers:
CID:CID_6440629

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Chemical structure download