Summary

IMPPAT Phytochemical identifier: IMPHY014140

Phytochemical name: Brandioside

Synonymous chemical names:
2'-o-acetyl poliumoside

External chemical identifiers:
CID:6444015

---

Chemical structure information

SMILES:
O=C(OC1C(COC2OC(C)C(C(C2O)O)O)OC(C(C1OC1OC(C)C(C(C1O)O)O)OC(=O)C)OCCc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O

InChI:
InChI=1S/C37H48O20/c1-15-26(44)28(46)30(48)35(52-15)51-14-24-32(56-25(43)9-6-18-4-7-20(39)22(41)12-18)33(57-36-31(49)29(47)27(45)16(2)53-36)34(54-17(3)38)37(55-24)50-11-10-19-5-8-21(40)23(42)13-19/h4-9,12-13,15-16,24,26-37,39-42,44-49H,10-11,14H2,1-3H3/b9-6+

InChIKey:
RIHCCESRYIALPG-RMKNXTFCSA-N

DeepSMILES:
O=COCCCOCOCC)CCC6O))O))O)))))))OCCC6OCOCC)CCC6O))O))O)))))))OC=O)C))))OCCcccccc6)O))O)))))))))))))/C=C/cccccc6)O))O

Functional groups:
CO, COC(C)=O, COC(C)OC, c/C=C/C(=O)OC, cO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1C(COC2CCCCO2)OC(OCCc2ccccc2)CC1OC1CCCCO1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1C(COC2CCCCO2)OC(OCCC2CCCCC2)CC1OC1CCCCO1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1C(CCC2CCCCC2)CC(CCCC2CCCCC2)CC1CC1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylethanoids (C6-C2), Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives, Phenylethanoids

NP-Likeness score: 1.574

---

Chemical structure download