Summary

IMPPAT Phytochemical identifier: IMPHY000409

Phytochemical name: Ternatin A2

Synonymous chemical names:
ternatin a2

External chemical identifiers:
CID:101063539

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Chemical structure information

SMILES:
OC[C@@H]1O[C@H](Oc2ccc(cc2)/C=CC(=O)OC[C@@H]2O[C@H](Oc3ccc(cc3)/C=CC(=O)OC[C@H]3O[C@H](Oc4cc(cc(c4O)O[C@H]4O[C@@H](COC(=O)/C=Cc5ccc(cc5)O[C@H]5O[C@@H](CO)[C@@H]([C@@H]([C@H]5O)O)O)[C@@H]([C@@H]([C@H]4O)O)O)c4[o+]c5cc(O)cc(c5cc4O[C@H]4O[C@@H](COC(=O)CC(=O)O)[C@@H]([C@@H]([C@H]4O)O)O)O)[C@@H]([C@@H]([C@@H]3O)O)O)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O

InChI:
InChI=1S/C81H90O46/c82-25-45-57(93)63(99)69(105)76(122-45)115-36-10-1-31(2-11-36)7-16-52(88)111-27-47-59(95)65(101)71(107)78(124-47)117-38-14-5-33(6-15-38)9-18-54(90)113-29-49-61(97)67(103)73(109)80(126-49)120-43-20-34(75-44(23-39-40(85)21-35(84)22-41(39)118-75)121-81-74(110)68(104)62(98)50(127-81)30-114-55(91)24-51(86)87)19-42(56(43)92)119-79-72(108)66(102)60(96)48(125-79)28-112-53(89)17-8-32-3-12-37(13-4-32)116-77-70(106)64(100)58(94)46(26-83)123-77/h1-23,45-50,57-74,76-83,93-110H,24-30H2,(H3-,84,85,86,87,92)/p+1/b16-7-,17-8-,18-9-/t45-,46-,47-,48-,49+,50-,57-,58-,59-,60-,61+,62-,63-,64-,65-,66-,67+,68-,69+,70+,71+,72+,73+,74+,76-,77-,78-,79-,80-,81-/m0/s1

InChIKey:
SIVINWHAEBFOIY-XLRMAADOSA-O

DeepSMILES:
OC[C@@H]O[C@H]Occcccc6))/C=CC=O)OC[C@@H]O[C@H]Occcccc6))/C=CC=O)OC[C@H]O[C@H]Occcccc6O))O[C@H]O[C@@H]COC=O)/C=Ccccccc6))O[C@H]O[C@@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))))))))))[C@@H][C@@H][C@H]6O))O))O))))))))c[o+]cccO)ccc6cc%10O[C@H]O[C@@H]COC=O)CC=O)O))))))[C@@H][C@@H][C@H]6O))O))O)))))))))O))))))))))))[C@@H][C@@H][C@@H]6O))O))O)))))))))))))))[C@@H][C@H][C@H]6O))O))O)))))))))))))))[C@@H][C@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccc(OC2CCCCO2)cc1)OCC1CCCC(Oc2ccc(C=CC(=O)OCC3CCCC(Oc4cc(OC5CCCC(COC(=O)C=Cc6ccc(OC7CCCCO7)cc6)O5)cc(-c5[o+]c6ccccc6cc5OC5CCCCO5)c4)O3)cc2)O1

Scaffold Graph/Node level:
OC(CCC1CCC(OC2CCCCO2)CC1)OCC1CCCC(OC2CCC(CCC(O)OCC3CCCC(OC4CC(OC5CCCC(COC(O)CCC6CCC(OC7CCCCO7)CC6)O5)CC(C5OC6CCCCC6CC5OC5CCCCO5)C4)O3)CC2)O1

Scaffold Graph level:
CC(CCC1CCC(CC2CCCCC2)CC1)CCC1CCCC(CC2CCC(CCC(C)CCC3CCCC(CC4CC(CC5CCCC(CCC(C)CCC6CCC(CC7CCCCC7)CC6)C5)CC(C5CC6CCCCC6CC5CC5CCCCC5)C4)C3)CC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Anthocyanidins

NP-Likeness score: 0.701

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Chemical structure download