Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID011461

Phytochemical name: Heterodendrin

Synonymous chemical names:
heterodendrin

External chemical identifiers:
CID:CID_181804, ChEBI:CHEBI:5687

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H](C(C)C)C#N)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C11H19NO6/c1-5(2)6(3-12)17-11-10(16)9(15)8(14)7(4-13)18-11/h5-11,13-16H,4H2,1-2H3/t6-,7-,8-,9+,10-,11-/m1/s1

InChIKey:
CQWWASNOGSDPRL-MPVQUNCYSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]CC)C))C#N))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, CO[C@@H](C)OC, CC#N

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCOCC1

Scaffold Graph/Node level:
C1CCOCC1

Scaffold Graph level:
C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP-Likeness score: 1.67

---

Chemical structure download