Summary

IMPPAT Phytochemical identifier: IMPHY013381

Phytochemical name: Monodemalonylsalviadelphin

Synonymous chemical names:
monodemalonylsalviadelphin

External chemical identifiers:
CID:44256905

---

Chemical structure information

SMILES:
O=C(/C=C/c1ccc(c(c1)O)O)OCC1O[C@@H](Oc2cc3c(cc(cc3[o+]c2c2cc(O)c(c(c2)O)O)O)O[C@@H]2OC(COC(=O)CC(=O)O)[C@H]([C@@H](C2O)O)O)C(C([C@H]1O)O)O

InChI:
InChI=1S/C39H38O23/c40-16-8-22-17(23(9-16)59-38-35(54)33(52)32(51)26(61-38)13-57-29(48)11-27(45)46)10-24(37(58-22)15-6-20(43)30(49)21(44)7-15)60-39-36(55)34(53)31(50)25(62-39)12-56-28(47)4-2-14-1-3-18(41)19(42)5-14/h1-10,25-26,31-36,38-39,50-55H,11-13H2,(H6-,40,41,42,43,44,45,46,47,49)/p+1/t25?,26?,31-,32+,33-,34?,35?,36?,38+,39+/m0/s1

InChIKey:
BRCDVDQOVIAQRF-DCRFRZNTSA-O

DeepSMILES:
O=C/C=C/cccccc6)O))O)))))))OCCO[C@@H]Occcccccc6[o+]c%10cccO)ccc6)O))O)))))))))O)))O[C@@H]OCCOC=O)CC=O)O))))))[C@H][C@@H]C6O))O))O)))))))))))CC[C@H]6O))O))O

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

---

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

---

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: 1.452

---

Chemical structure download