Summary

IMPPAT Phytochemical identifier: IMPHY013380

Phytochemical name: Bisdemalonylsalviadelphin

Synonymous chemical names:
bisdemalonylsalviadelphin

External chemical identifiers:
CID:44256903, ChEBI:168434, SureChEMBL:SCHEMBL8819534

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Chemical structure information

SMILES:
OCC1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2OC(COC(=O)/C=C/c4ccc(c(c4)O)O)[C@@H](C(C2O)O)O)c([o+]3)c2cc(O)c(c(c2)O)O)C([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C36H36O20/c37-11-24-28(45)30(47)32(49)35(55-24)53-22-9-15(38)8-21-16(22)10-23(34(52-21)14-6-19(41)27(44)20(42)7-14)54-36-33(50)31(48)29(46)25(56-36)12-51-26(43)4-2-13-1-3-17(39)18(40)5-13/h1-10,24-25,28-33,35-37,45-50H,11-12H2,(H5-,38,39,40,41,42,43,44)/p+1/t24?,25?,28-,29+,30+,31?,32?,33?,35-,36-/m1/s1

InChIKey:
ZTJRGVZWJAJAER-HETJYONBSA-O

DeepSMILES:
OCCO[C@@H]OcccO)ccc6ccO[C@@H]OCCOC=O)/C=C/cccccc6)O))O))))))))))[C@@H]CC6O))O))O))))))c[o+]6)cccO)ccc6)O))O)))))))))))))))C[C@H][C@@H]6O))O))O

Functional groups:
CO, c/C=C/C(=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=Cc1ccccc1)OCC1CCCC(Oc2cc3c(OC4CCCCO4)cccc3[o+]c2-c2ccccc2)O1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCC1CCCC(OC2CC3C(OC4CCCCO4)CCCC3OC2C2CCCCC2)O1

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CCCC(CC2CC3C(CC4CCCCC4)CCCC3CC2C2CCCCC2)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: 1.573

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Chemical structure download