Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008276

Phytochemical name: Hymecromone

Synonymous chemical names:
7-hydroxy-4-methyl coumarin, 7- hydroxy-4-methylcoumarin, 7-hydroxy-4-methylcoumarin

External chemical identifiers:
CID:CID_5280567, ChEMBL:CHEMBL12208, ChEBI:CHEBI:17224, ZINC:ZINC000000058121, FDASRS:3T5NG4Q468, SureChEMBL:SCHEMBL24150, MolPort-000-467-367

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Chemical structure information

SMILES:
Oc1ccc2c(c1)oc(=O)cc2C

InChI:
InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3

InChIKey:
HSHNITRMYYLLCV-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)oc=O)cc6C

Functional groups:
cO, c=O, coc

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS003301, MSBNK-RIKEN_ReSpect-PS003302, MSBNK-RIKEN_ReSpect-PS003303, MSBNK-RIKEN_ReSpect-PS003305, MSBNK-RIKEN_ReSpect-PS003306, MSBNK-RIKEN_ReSpect-PS007002, MSBNK-RIKEN_ReSpect-PS007003, MSBNK-RIKEN_ReSpect-PS007005, MSBNK-RIKEN_ReSpect-PS007006, MSBNK-RIKEN_ReSpect-PS007007, MSBNK-RIKEN_ReSpect-PS007008, MSBNK-UFZ-UF419301, MSBNK-UFZ-UF419302, MSBNK-UFZ-UF419303, MSBNK-UFZ-UF419304, MSBNK-UFZ-UF419351, MSBNK-UFZ-UF419352, MSBNK-UFZ-UF419353, MSBNK-UFZ-UF419354, MSBNK-RIKEN_ReSpect-PS007009, MSBNK-RIKEN-PR100503, MSBNK-RIKEN_ReSpect-PS007001, MSBNK-RIKEN-PR100489, MSBNK-ACES_SU-AS000552, MSBNK-ACES_SU-AS001413, MSBNK-BS-BS003114, MSBNK-BS-BS003115, MSBNK-LCSB-LU020701, MSBNK-LCSB-LU020702, MSBNK-LCSB-LU020703, MSBNK-LCSB-LU020704, MSBNK-LCSB-LU020705, MSBNK-LCSB-LU020706, MSBNK-RIKEN-PR100502, MSBNK-LCSB-LU096702, MSBNK-LCSB-LU096703, MSBNK-LCSB-LU096704, MSBNK-LCSB-LU096705, MSBNK-LCSB-LU096701, MSBNK-LCSB-LU096706, MSBNK-RIKEN-PR010093, MSBNK-RIKEN-PR010104, MSBNK-RIKEN-PR100013, MSBNK-RIKEN-PR100039

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccccc2o1

Scaffold Graph/Node level:
OC1CCC2CCCCC2O1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Hydroxycoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 0.431

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Chemical structure download