Summary

IMPPAT Phytochemical identifier: IMPHY009690

Phytochemical name: (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a

Synonymous chemical names:
justicisaponin i, justicisaponin-i

External chemical identifiers:
CID:6440629

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Chemical structure information

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

Functional groups:
CC(=O)O, CC=C(C)C, CO, CO[C@@H](C)OC, c/C=C/C(=O)OC, cO, cOC

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Molecular scaffolds

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

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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

NP-Likeness score: 2.816

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Chemical structure download