Summary

IMPPAT Phytochemical identifier: IMPHY011101

Phytochemical name: alpha-Agarofuran

Synonymous chemical names:
alpha-agarofuran, α-agarofuran

External chemical identifiers:
CID:10857022, ZINC:ZINC000013308969, SureChEMBL:SCHEMBL17627627

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Chemical structure information

SMILES:
CC1=CCC[C@@]2([C@@]31C[C@H](C(O3)(C)C)CC2)C

InChI:
InChI=1S/C15H24O/c1-11-6-5-8-14(4)9-7-12-10-15(11,14)16-13(12,2)3/h6,12H,5,7-10H2,1-4H3/t12-,14+,15+/m1/s1

InChIKey:
ZLQADKTVJQXDIG-SNPRPXQTSA-N

DeepSMILES:
CC=CCC[C@@][C@]6C[C@H]CO5)C)C))CC6)))))C

Functional groups:
CC=C(C)C, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC23CC(CCC2CC1)CO3

Scaffold Graph/Node level:
C1CCC23CC(CCC2C1)CO3

Scaffold Graph level:
C1CCC23CCC(CCC2C1)C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Agarofuran sesquiterpenoids, Eudesmane sesquiterpenoids

NP-Likeness score: 3.374

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Chemical structure download