Summary

IMPPAT Phytochemical identifier: IMPHY002249

Phytochemical name: Agarol

Synonymous chemical names:
agarol

External chemical identifiers:
CID:101289698, ZINC:ZINC000238767708

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Chemical structure information

SMILES:
CC([C@H]1CC(=O)c2c3[C@@H]1C[C@H](C)[C@@H](c3oc2)O)C

InChI:
InChI=1S/C15H20O3/c1-7(2)9-5-12(16)11-6-18-15-13(11)10(9)4-8(3)14(15)17/h6-10,14,17H,4-5H2,1-3H3/t8-,9+,10+,14-/m0/s1

InChIKey:
VIULXZNWHKRQPB-KSQLKPTDSA-N

DeepSMILES:
CC[C@H]CC=O)cc[C@@H]6C[C@H]C)[C@@H]c6oc9)))O))))))))))C

Functional groups:
CO, cC(C)=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2CCCc3occ1c32

Scaffold Graph/Node level:
OC1CCC2CCCC3OCC1C23

Scaffold Graph level:
CC1CCC2CCCC3CCC1C23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzofurans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Cadinane sesquiterpenoids

NP-Likeness score: 2.424

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Chemical structure download