Summary

IMPPAT Phytochemical identifier: IMPHY009309

Phytochemical name: Salviadelphin

Synonymous chemical names:
salviadelphin

External chemical identifiers:
CID:44256907

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Chemical structure information

SMILES:
OC(=O)CC(=O)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]1OC(=O)CC(=O)O)O)O

InChI:
InChI=1S/C42H40O26/c43-17-8-23-18(24(9-17)64-42-38(60)36(58)40(68-32(54)12-29(50)51)27(67-42)14-62-31(53)11-28(48)49)10-25(39(63-23)16-6-21(46)33(55)22(47)7-16)65-41-37(59)35(57)34(56)26(66-41)13-61-30(52)4-2-15-1-3-19(44)20(45)5-15/h1-10,26-27,34-38,40-42,56-60H,11-14H2,(H7-,43,44,45,46,47,48,49,50,51,52,55)/p+1/t26?,27?,34-,35?,36-,37?,38?,40-,41-,42-/m1/s1

InChIKey:
ISORUJJVGRWMCI-CMPHAYDESA-O

DeepSMILES:
OC=O)CC=O)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]6OC=O)CC=O)O))))))O))O

Functional groups:
CC(=O)O, CC(=O)OC, CO, COC(C)=O, 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: 1.555

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Chemical structure download