IngredientID 6216

4-methyllimetol

C10H8O4

Relationship Network

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Herb: 1Ingredient: 1Target: 15Links: 19

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 6216
Core Entity Id: 10091
Source Entity Count: 1
Preferred Name: 4-methyllimetol
Name En
Pubchem Id: 5354284
Smiles Canonical: CC1=CC(=O)OC2=CC(=CC(=C12)O)O
Molecular Formula: C10H8O4
Molecular Weight: 192.1700
Inchikey: QNVWGEJMXOQQPM-UHFFFAOYSA-N
Inchi: InChI=1S/C10H8O4/c1-5-2-9(13)14-8-4-6(11)3-7(12)10(5)8/h2-4,11-12H,1H3
Isomeric Smiles: CC1=CC(=O)OC2=CC(=CC(=C12)O)O
Cas Id: 2107-76-8
Ob Score: 34.0200
Mol Logp: 1.5126
Num H Donors: 2
Num H Acceptors: 4
Num Rotatable Bonds: 0
Drug Likeness: 0.6200
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

4-Methyllimetol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

4-Methyllimetol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

4-Methyllimetol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

4-Methyllimetol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

4-methyllimetol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

4-methyllimetol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

2107-76-8

Role

alias

Source

itcmdb_public

Preferred

Name

2107-76-8

Role

alias

Source

TCMBank

Preferred

Name

2107-76-8

Role

alias

Source

HERB_v2

Preferred

Name

2H-1-Benzopyran-2-one, 5, 7-dihydroxy-4-methyl-

Role

alias

Source

TCMBank

Preferred

Name

2H-1-Benzopyran-2-one, 5,7-dihydroxy-4-methyl-

Role

alias

Source

itcmdb_public

Preferred

Name

2H-1-Benzopyran-2-one, 5,7-dihydroxy-4-methyl-

Role

alias

Source

HERB_v2

Preferred

Name

4-Methyl-5,7-dihydroxycoumarin

Role

alias

Source

TCMBank

Preferred

Name

4-Methyl-5,7-dihydroxycoumarin

Role

alias

Source

HERB_v2

Preferred

Name

4-Methyl-5,7-dihydroxycoumarin

Role

alias

Source

itcmdb_public

Preferred

Name

5,7-DIHYDROXY-4-METHYLCOUMARIN

Role

alias

Source

HERB_v2

Preferred

Name

5,7-DIHYDROXY-4-METHYLCOUMARIN

Role

alias

Source

itcmdb_public

Preferred

Name

5,7-Dihydroxy-4-methyl-2-benzopyrone

Role

alias

Source

HERB_v2

Preferred

Name

5,7-Dihydroxy-4-methyl-2-benzopyrone

Role

alias

Source

TCMBank

Preferred

Name

5,7-Dihydroxy-4-methyl-2-benzopyrone

Role

alias

Source

itcmdb_public

Preferred

Name

5,7-Dihydroxy-4-methyl-2H-1-benzopyran-2-one

Role

alias

Source

TCMBank

Preferred

Name

5,7-Dihydroxy-4-methyl-2H-chromen-2-one

Role

alias

Source

itcmdb_public

Preferred

Name

5,7-Dihydroxy-4-methyl-2H-chromen-2-one

Role

alias

Source

HERB_v2

Preferred

Name

5,7-Dihydroxy-4-methyl-2H-chromen-2-one

Role

alias

Source

TCMBank

Preferred

Name

5,7-Dihydroxy-4-methylcoumarin

Role

alias

Source

TCMBank

Preferred

Name

5,7-dihydroxy-4-methyl-2-chromenone

Role

alias

Source

TCMBank

Preferred

Name

5,7-dihydroxy-4-methyl-chromen-2-one

Role

alias

Source

TCMBank

Preferred

Name

5,7-dihydroxy-4-methylchromen-2-one

Role

alias

Source

HERB_v2

Preferred

Name

5,7-dihydroxy-4-methylchromen-2-one

Role

alias

Source

itcmdb_public

Preferred

Name

543594_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

AI3-23192

Role

alias

Source

TCMBank

Preferred

Name

AIDS-124001

Role

alias

Source

TCMBank

Preferred

Name

CCRIS 5908

Role

alias

Source

TCMBank

Preferred

Name

Coumarin, 5,7-dihydroxy-4-methyl-

Role

alias

Source

HERB_v2

Preferred

Name

Coumarin, 5,7-dihydroxy-4-methyl-

Role

alias

Source

TCMBank

Preferred

Name

Coumarin, 5,7-dihydroxy-4-methyl-

Role

alias

Source

itcmdb_public

Preferred

Name

DivK1c_006905

Role

alias

Source

TCMBank

Preferred

Name

EINECS 218-289-9

Role

alias

Source

TCMBank

Preferred

Name

EU-0034205

Role

alias

Source

TCMBank

Preferred

Name

HSDB 4277

Role

alias

Source

TCMBank

Preferred

Name

KBio1_001849

Role

alias

Source

TCMBank

Preferred

Name

MFCD00016966

Role

alias

Source

HERB_v2

Preferred

Name

MFCD00016966

Role

alias

Source

itcmdb_public

Preferred

Name

Maybridge1_004060

Role

alias

Source

TCMBank

Preferred

Name

NCGC00091651-01

Role

alias

Source

TCMBank

Preferred

Name

NSC 5302

Role

alias

Source

TCMBank

Preferred

Name

Oprea1_360904

Role

alias

Source

TCMBank

Preferred

Name

SPBio_001571

Role

alias

Source

TCMBank

Preferred

Name

ST5308913

Role

alias

Source

TCMBank

Preferred

Name

SpecPlus_000809

Role

alias

Source

TCMBank

Preferred

Name

Spectrum2_001356

Role

alias

Source

TCMBank

Preferred

Name

ZINC00058126

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

2107-76-82H-1-Benzopyran-2-one, 5, 7-dihydroxy-4-methyl-2H-1-Benzopyran-2-one, 5,7-dihydroxy-4-methyl-4-Methyl-5,7-dihydroxycoumarin5,7-DIHYDROXY-4-METHYLCOUMARIN5,7-Dihydroxy-4-methyl-2-benzopyrone5,7-Dihydroxy-4-methyl-2H-1-benzopyran-2-one5,7-Dihydroxy-4-methyl-2H-chromen-2-one5,7-dihydroxy-4-methyl-2-chromenone5,7-dihydroxy-4-methyl-chromen-2-one5,7-dihydroxy-4-methylchromen-2-one543594_ALDRICHAI3-23192AIDS-124001CCRIS 5908Coumarin, 5,7-dihydroxy-4-methyl-DivK1c_006905EINECS 218-289-9EU-0034205HSDB 4277KBio1_001849MFCD00016966Maybridge1_004060NCGC00091651-01NSC 5302Oprea1_360904SPBio_001571ST5308913SpecPlus_000809Spectrum2_001356ZINC00058126

Cross References

Trusted external identifiers retained for this final record.

Cas

2107-76-8

Herb

HBIN010703

Tcmsp

MOL001868

Sym Map

SMIT04221

Pub Chem

5354284

Tcmbank

TCMBANKIN024785

Etcm Ingredient

4-Methyllimetol

Itcmdb Generated

ITX-INGREDIENT-376C08163411

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C10H8O4/c1-5-2-9(13)14-8-4-6(11)3-7(12)10(5)8/h2-4,11-12H,1H3

Mol Wt

192.17

Cas Id

2107-76-8

Smiles

CC1=CC(=O)OC2=CC(=CC(=C12)O)O

Mol Log P

1.51262

Version

v1,v2

In Ch Ikey

QNVWGEJMXOQQPM-UHFFFAOYSA-N

Ob Score

34.0234.0204457834.020446

Suppress

Num Hdonors

Drug Likeness

0.62

Num Hacceptors

Isomeric Smiles

CC1=CC(=O)OC2=CC(=CC(=C12)O)O

Molecule Weight

192.18

Canonical Smiles

CC1=CC(=O)OC2=CC(=CC(=C12)O)O

Herb Alias Names

5,7-DIHYDROXY-4-METHYLCOUMARIN2107-76-85,7-Dihydroxy-4-methyl-2H-chromen-2-one5,7-dihydroxy-4-methylchromen-2-one4-Methyl-5,7-dihydroxycoumarin2H-1-Benzopyran-2-one, 5,7-dihydroxy-4-methyl-5,7-Dihydroxy-4-methyl-2-benzopyroneCoumarin, 5,7-dihydroxy-4-methyl-MFCD00016966

Molecular Weight

192.040

Molecular Weight

192.17

Molecular Formula

C10H8O4

Molecular Formula

C10H8O4

Molecular Formula

C10H8O4

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.688

Quantitative Estimate Of Drug Likeness（Qed）

0.620