Summary

IMPPAT Phytochemical identifier: IMPHY001128

Phytochemical name: alpha-Bisabololbeta-D-fucopyranoside

Synonymous chemical names:
alpha-bisabolol-beta-d-fucopyranoside, α-bisabolol-β-d-fucopyranoside

External chemical identifiers:
CID:102286643

---

Chemical structure information

SMILES:
CC(=CCCC([C@@H]1CCC(=CC1)C)(O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O)C)C

InChI:
InChI=1S/C21H36O5/c1-13(2)7-6-12-21(5,16-10-8-14(3)9-11-16)26-20-19(24)18(23)17(22)15(4)25-20/h7-8,15-20,22-24H,6,9-12H2,1-5H3/t15-,16+,17+,18+,19-,20+,21?/m1/s1

InChIKey:
QZHVNXNQIQXHJI-VTMLMSCISA-N

DeepSMILES:
CC=CCCC[C@@H]CCC=CC6))C)))))O[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O))O))O))))))C)))))C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCC(COC2CCCCO2)CC1

Scaffold Graph/Node level:
C1CCC(COC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CCC2CCCCC2)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acyl glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Bisabolane sesquiterpenoids

NP-Likeness score: 2.526

---

Chemical structure download