Summary

IMPPAT Phytochemical identifier: IMPHY007846

Phytochemical name: Alatanin C

Synonymous chemical names:
alatanin c

External chemical identifiers:
CID:44256751

---

Chemical structure information

SMILES:
COc1cc(/C=C/C(=O)OCC2O[C@@H](OCC3O[C@@H](Oc4cc5c(O)cc(cc5[o+]c4c4ccc(c(c4)O)O)O)C(C([C@@H]3O)O)O)C(C([C@@H]2O)O)O)cc(c1O)OC

InChI:
InChI=1S/C38H40O20/c1-51-23-7-15(8-24(52-2)29(23)44)3-6-28(43)53-13-26-30(45)32(47)34(49)37(57-26)54-14-27-31(46)33(48)35(50)38(58-27)56-25-12-18-20(41)10-17(39)11-22(18)55-36(25)16-4-5-19(40)21(42)9-16/h3-12,26-27,30-35,37-38,45-50H,13-14H2,1-2H3,(H4-,39,40,41,42,43,44)/p+1/t26?,27?,30-,31-,32?,33?,34?,35?,37-,38-/m1/s1

InChIKey:
UOEASSRAYLSNGX-VSBRXGEJSA-O

DeepSMILES:
COccc/C=C/C=O)OCCO[C@@H]OCCO[C@@H]OccccO)cccc6[o+]c%10cccccc6)O))O)))))))))O))))))))CC[C@@H]6O))O))O)))))))CC[C@@H]6O))O))O))))))))))ccc6O))OC

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCC1CCCC(OCC2CCCC(Oc3cc4ccccc4[o+]c3-c3ccccc3)O2)O1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCC1CCCC(OCC2CCCC(OC3CC4CCCCC4OC3C3CCCCC3)O2)O1

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CCCC(CCC2CCCC(CC3CC4CCCCC4CC3C3CCCCC3)C2)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: 1.464

---

Chemical structure download