Summary

IMPPAT Phytochemical identifier: IMPHY010372

Phytochemical name: Cascaroside C

Synonymous chemical names:
cascaroside c

External chemical identifiers:
CID:46173832, ChEBI:80738, ZINC:ZINC000255213470, FDASRS:U45NF14LVQ

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c([C@H]3[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(cc2O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C27H32O13/c1-9-5-11-16(26-24(36)22(34)19(31)14(7-28)38-26)10-3-2-4-13(18(10)21(33)17(11)12(30)6-9)39-27-25(37)23(35)20(32)15(8-29)40-27/h2-6,14-16,19-20,22-32,34-37H,7-8H2,1H3/t14-,15-,16+,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1

InChIKey:
GQPFUOPPYJYZHE-ZHVWOXMGSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6C=O)cc[C@H]6[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))cccc6O)))C)))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2C(C2CCCCO2)c2cccc(OC3CCCCO3)c21

Scaffold Graph/Node level:
OC1C2CCCCC2C(C2CCCCO2)C2CCCC(OC3CCCCO3)C12

Scaffold Graph level:
CC1C2CCCCC2C(C2CCCCC2)C2CCCC(CC3CCCCC3)C12

---

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: Polyketides

NP Classifier Superclass: Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones

NP-Likeness score: 1.799

---

Chemical structure download