Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008522

Phytochemical name: Barbatoside a

Synonymous chemical names:
barbatoside a

External chemical identifiers:
CID:CID_10746955

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2c(O)cc(cc2OC)/C=C/COC(=O)CC(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CC(=O)O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C28H40O18/c1-28(8-17(32)33,46-27-24(40)22(38)20(36)16(11-30)44-27)9-18(34)42-5-3-4-12-6-13(31)25(14(7-12)41-2)45-26-23(39)21(37)19(35)15(10-29)43-26/h3-4,6-7,15-16,19-24,26-27,29-31,35-40H,5,8-11H2,1-2H3,(H,32,33)/b4-3+/t15-,16-,19-,20-,21+,22+,23-,24-,26+,27+,28?/m1/s1

InChIKey:
YDMRZBOHBKNSOH-ACZJONLASA-N

DeepSMILES:
OC[C@H]O[C@@H]OccO)cccc6OC))))/C=C/COC=O)CCO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))CC=O)O)))C)))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCOC1CCCCO1)OCC=Cc1ccc(OC2CCCCO2)cc1

Scaffold Graph/Node level:
OC(CCOC1CCCCO1)OCCCC1CCC(OC2CCCCO2)CC1

Scaffold Graph level:
CC(CCCCC1CCC(CC2CCCCC2)CC1)CCCC1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP-Likeness score: 1.293

---

Chemical structure download