Summary

IMPPAT Phytochemical identifier: IMPHY005350

Phytochemical name: Androsin

Synonymous chemical names:
androsin

External chemical identifiers:
CID:164648, ChEMBL:CHEMBL481234, ZINC:ZINC000005167579, SureChEMBL:SCHEMBL8977518, MolPort-001-741-470

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C15H20O8/c1-7(17)8-3-4-9(10(5-8)21-2)22-15-14(20)13(19)12(18)11(6-16)23-15/h3-5,11-16,18-20H,6H2,1-2H3/t11-,12-,13+,14-,15-/m1/s1

InChIKey:
QUOZWMJFTQUXON-UXXRCYHCSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6OC))))C=O)C)))))))[C@@H][C@H][C@@H]6O))O))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(OC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CC2CCCCC2)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP-Likeness score: 1.421

---

Chemical structure download