Summary

IMPPAT Phytochemical identifier: IMPHY006875

Phytochemical name: Hexahydro-3a-methyl-4,7-epoxyisobenzofuran-1,3-dione, (3a-alpha,4-beta,7-beta,7a-alpha)-

Synonymous chemical names:
palasonin

External chemical identifiers:
CID:198727, SureChEMBL:SCHEMBL3496270

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Chemical structure information

SMILES:
O=C1OC(=O)[C@@]2([C@H]1[C@H]1CC[C@@H]2O1)C

InChI:
InChI=1S/C9H10O4/c1-9-5-3-2-4(12-5)6(9)7(10)13-8(9)11/h4-6H,2-3H2,1H3/t4-,5+,6+,9+/m1/s1

InChIKey:
RJXMWQSSXZMNIT-OLHMAJIHSA-N

DeepSMILES:
O=COC=O)[C@@][C@H]5[C@H]CC[C@@H]6O5))))))C

Functional groups:
COC, O=C1CCC(=O)O1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(=O)C2C3CCC(O3)C12

Scaffold Graph/Node level:
OC1OC(O)C2C3CCC(O3)C12

Scaffold Graph level:
CC1CC(C)C2C3CCC(C3)C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Furofurans

NP Classifier Biosynthetic pathway: Terpenoids

NP-Likeness score: 2.126

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Chemical structure download