Chromon - Compound Card

Chromon

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Chromon

Structure
Zoomed Structure
  • Family: Plantae - Lamiaceae
  • Kingdom: Plantae
  • Class: Ketone
    • Subclass: Substituted Benzopyran
Canonical Smiles CCc1coc2c(c1=O)c(O)cc(c2)O
InChI InChI=1S/C11H10O4/c1-2-6-5-15-9-4-7(12)3-8(13)10(9)11(6)14/h3-5,12-13H,2H2,1H3
InChIKey SCZKCXUGDWJJGV-UHFFFAOYSA-N
Formula C11H10O4
HBA 4
HBD 2
MW 206.2
Rotatable Bonds 1
TPSA 70.67
LogP 1.77
Number Rings 2
Number Aromatic Rings 2
Heavy Atom Count 15
Formal Charge 0
Fraction CSP3 0.18
Exact Mass 206.06
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Leucas inflata Lamiaceae Plantae 483827

Showing of synonyms

  • Ele S, G/Yesus T, et al. (2007). Chemical studies of Leucas martinicensis. M.Sc. Thesis, Addis Ababa University, Ethiopia,2007. [View] [PubMed]
Pubchem: 5281344
Kegg Ligand: C09012
Chebi: 6385
Nmrshiftdb2: 70029446

No compound-protein relationship available.

Structure

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 206.2 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.72
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.51
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.84

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.78
Plasma Protein Binding
58.14
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Inhibitor
CYP 1A2 Substrate
Substrate
CYP 2C19 Inhibitor
Inhibitor
CYP 2C19 Substrate
Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
8.72
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
0.86
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.73
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
5.23
Micronucleos
Toxic
NR-AhR
Toxic
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
3.59
Rat (Acute)
2.03
Rat (Chronic Oral)
2.56
Fathead Minnow
3.98
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
372.05
Hydration Free Energy
-12.15
Log(D) at pH=7.4
2.37
Log(P)
2.51
Log S
-3.01
Log(Vapor Pressure)
-5.86
Melting Point
200.22
pKa Acid
7.27
pKa Basic
6.15
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Toxoflavin degrading enzyme E3SET7 E3SET7_PAEPO Paenibacillus polymyxa 3 0.9176
Toxoflavin degrading enzyme E3SET7 E3SET7_PAEPO Paenibacillus polymyxa 3 0.9176
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 3 0.9150
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 3 0.9150
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 4 0.9045
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 4 0.9045
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 3 0.8981
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 3 0.8981
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.8973
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.8973
Succinate dehydrogenase flavoprotein subunit P0AC41 SDHA_ECOLI Escherichia coli 3 0.8922
Succinate dehydrogenase flavoprotein subunit P0AC41 SDHA_ECOLI Escherichia coli 3 0.8922
Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial Q33862 Q33862_ASCSU Ascaris suum 3 0.8917
Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial Q33862 Q33862_ASCSU Ascaris suum 3 0.8917
Estrogen receptor P03372 ESR1_HUMAN Homo sapiens 3 0.8851
Estrogen receptor P03372 ESR1_HUMAN Homo sapiens 3 0.8851
Succinate dehydrogenase flavoprotein subunit P0AC41 SDHA_ECOLI Escherichia coli 3 0.8824
Succinate dehydrogenase flavoprotein subunit P0AC41 SDHA_ECOLI Escherichia coli 3 0.8824
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 3 0.8761
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 3 0.8761
Sulfide-quinone reductase B7JBP8 SQRD_ACIF2 Acidithiobacillus ferrooxidans) 3 0.8744
Sulfide-quinone reductase B7JBP8 SQRD_ACIF2 Acidithiobacillus ferrooxidans) 3 0.8744
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.8677
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.8677
Serine/threonine-protein kinase SKY1 Q03656 SKY1_YEAST Saccharomyces cerevisiae 3 0.8642
Serine/threonine-protein kinase SKY1 Q03656 SKY1_YEAST Saccharomyces cerevisiae 3 0.8642
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 3 0.8638
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 3 0.8638
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.8605
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.8605
Pteridine reductase, putative Q581W1 Q581W1_TRYB2 Trypanosoma brucei brucei 4 0.8599
Pteridine reductase, putative Q581W1 Q581W1_TRYB2 Trypanosoma brucei brucei 4 0.8599
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 3 0.8573
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 3 0.8573
MAP kinase-activated protein kinase 2 P49137 MAPK2_HUMAN Homo sapiens 3 0.8469
MAP kinase-activated protein kinase 2 P49137 MAPK2_HUMAN Homo sapiens 3 0.8469
ActVA 6 protein Q53908 Q53908_STRCH Streptomyces coelicolor 3 0.8465
ActVA 6 protein Q53908 Q53908_STRCH Streptomyces coelicolor 3 0.8465
Biflaviolin synthase CYP158A2 Q9FCA6 C1582_STRCO Streptomyces coelicolor / M145) 3 0.8462
Biflaviolin synthase CYP158A2 Q9FCA6 C1582_STRCO Streptomyces coelicolor / M145) 3 0.8462
NAD(P)H-hydrate epimerase Q8K4Z3 NNRE_MOUSE Mus musculus 3 0.8455
NAD(P)H-hydrate epimerase Q8K4Z3 NNRE_MOUSE Mus musculus 3 0.8455
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 3 0.8415
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 3 0.8415
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8411
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8411
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.8376
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.8376
AGAP003309-PA A0A1U7F4W2 A0A1U7F4W2_ANOGA Anopheles gambiae 3 0.8357
AGAP003309-PA A0A1U7F4W2 A0A1U7F4W2_ANOGA Anopheles gambiae 3 0.8357
Biflaviolin synthase CYP158A2 Q9FCA6 C1582_STRCO Streptomyces coelicolor / M145) 3 0.8344
Biflaviolin synthase CYP158A2 Q9FCA6 C1582_STRCO Streptomyces coelicolor / M145) 3 0.8344
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 3 0.8326
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 3 0.8326
Flavoredoxin Q72HI0 Q72HI0_THET2 Thermus thermophilus 3 0.8316
Flavoredoxin Q72HI0 Q72HI0_THET2 Thermus thermophilus 3 0.8316
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.8305
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.8305
Gag-Pol polyprotein P03366 POL_HV1B1 Human immunodeficiency virus type 1 group M subtype B 3 0.8289
Gag-Pol polyprotein P03366 POL_HV1B1 Human immunodeficiency virus type 1 group M subtype B 3 0.8289
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.8238
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.8238
Ephrin type-B receptor 2 P54763 EPHB2_MOUSE Mus musculus 3 0.8084
Ephrin type-B receptor 2 P54763 EPHB2_MOUSE Mus musculus 3 0.8084
Capsid protein Q9WBP8 Q9WBP8_9VIRU Adeno-associated virus - 1 3 0.8069
Capsid protein Q9WBP8 Q9WBP8_9VIRU Adeno-associated virus - 1 3 0.8069
Phenylalanine-4-hydroxylase P00439 PH4H_HUMAN Homo sapiens 3 0.8019
Phenylalanine-4-hydroxylase P00439 PH4H_HUMAN Homo sapiens 3 0.8019
Thiosulfate reductase Q72LA4 Q72LA4_THET2 Thermus thermophilus 4 0.7955
Thiosulfate reductase Q72LA4 Q72LA4_THET2 Thermus thermophilus 4 0.7955
Odorant-binding protein P81245 OBP_PIG Sus scrofa 3 0.7951
Odorant-binding protein P81245 OBP_PIG Sus scrofa 3 0.7951
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform P48736 PK3CG_HUMAN Homo sapiens 3 0.7915
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform P48736 PK3CG_HUMAN Homo sapiens 3 0.7915
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.7889
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.7889
Fibroblast growth factor receptor 2 P21802 FGFR2_HUMAN Homo sapiens 3 0.7836
Fibroblast growth factor receptor 2 P21802 FGFR2_HUMAN Homo sapiens 3 0.7836
Fibroblast growth factor receptor 2 P21802 FGFR2_HUMAN Homo sapiens 3 0.7797
Fibroblast growth factor receptor 2 P21802 FGFR2_HUMAN Homo sapiens 3 0.7797
Biflaviolin synthase CYP158A1 Q9KZF5 C1581_STRCO Streptomyces coelicolor / M145) 3 0.7743
Biflaviolin synthase CYP158A1 Q9KZF5 C1581_STRCO Streptomyces coelicolor / M145) 3 0.7743
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7725
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7725
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7721
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7721
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7713
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7713
Purine nucleoside phosphorylase DeoD-type P0ABP8 DEOD_ECOLI Escherichia coli 3 0.7705
Purine nucleoside phosphorylase DeoD-type P0ABP8 DEOD_ECOLI Escherichia coli 3 0.7705
CREB-binding protein Q92793 CBP_HUMAN Homo sapiens 3 0.7702
CREB-binding protein Q92793 CBP_HUMAN Homo sapiens 3 0.7702
Acetylcholinesterase P04058 ACES_TETCF Tetronarce californica 3 0.7687
Acetylcholinesterase P04058 ACES_TETCF Tetronarce californica 3 0.7687
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.7683
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.7683
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7595
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7595
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7591
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7591
S-adenosylmethionine decarboxylase proenzyme P17707 DCAM_HUMAN Homo sapiens 3 0.7583
S-adenosylmethionine decarboxylase proenzyme P17707 DCAM_HUMAN Homo sapiens 3 0.7583
tRNA-guanine(15) transglycosylase O58843 ATGT_PYRHO Pyrococcus horikoshii 3 0.7564
tRNA-guanine(15) transglycosylase O58843 ATGT_PYRHO Pyrococcus horikoshii 3 0.7564
3',5'-cyclic-AMP phosphodiesterase 4A P27815 PDE4A_HUMAN Homo sapiens 3 0.7559
3',5'-cyclic-AMP phosphodiesterase 4A P27815 PDE4A_HUMAN Homo sapiens 3 0.7559
Glutathione S-transferase P P09211 GSTP1_HUMAN Homo sapiens 2 0.7542
Glutathione S-transferase P P09211 GSTP1_HUMAN Homo sapiens 2 0.7542
Lethal(3)malignant brain tumor-like protein 1 Q9Y468 LMBL1_HUMAN Homo sapiens 3 0.7419
Lethal(3)malignant brain tumor-like protein 1 Q9Y468 LMBL1_HUMAN Homo sapiens 3 0.7419
3-phosphoinositide-dependent protein kinase 1 O15530 PDPK1_HUMAN Homo sapiens 3 0.7385
3-phosphoinositide-dependent protein kinase 1 O15530 PDPK1_HUMAN Homo sapiens 3 0.7385
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 3 0.7371
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 3 0.7371
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7364
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7364
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 2 0.7361
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 2 0.7361
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.7339
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.7339
SRSF protein kinase 1 Q96SB4 SRPK1_HUMAN Homo sapiens 3 0.7336
SRSF protein kinase 1 Q96SB4 SRPK1_HUMAN Homo sapiens 3 0.7336
Aspartokinase 1, chloroplastic Q9LYU8 AK1_ARATH Arabidopsis thaliana 3 0.7306
Aspartokinase 1, chloroplastic Q9LYU8 AK1_ARATH Arabidopsis thaliana 3 0.7306
cGMP-dependent protein kinase 1 Q13976 KGP1_HUMAN Homo sapiens 2 0.7305
cGMP-dependent protein kinase 1 Q13976 KGP1_HUMAN Homo sapiens 2 0.7305
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7303
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7303
Nucleoside permease Q9KPL5 Q9KPL5_VIBCH Vibrio cholerae serotype O1 3 0.7289
Nucleoside permease Q9KPL5 Q9KPL5_VIBCH Vibrio cholerae serotype O1 3 0.7289
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 3 0.7259
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 3 0.7259
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7254
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7254
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7214
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7214
Acetylcholinesterase P22303 ACES_HUMAN Homo sapiens 3 0.7210
Acetylcholinesterase P22303 ACES_HUMAN Homo sapiens 3 0.7210
NAD-dependent protein deacetylase Q9WYW0 NPD_THEMA Thermotoga maritima 3 0.7197
NAD-dependent protein deacetylase Q9WYW0 NPD_THEMA Thermotoga maritima 3 0.7197
orotidine-5'-phosphate decarboxylase Q8T6J6 Q8T6J6_PLAFA Plasmodium falciparum 4 0.7184
orotidine-5'-phosphate decarboxylase Q8T6J6 Q8T6J6_PLAFA Plasmodium falciparum 4 0.7184
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 2 0.7171
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 2 0.7171
Aldo-keto reductase family 1 member B10 O60218 AK1BA_HUMAN Homo sapiens 2 0.7166
Aldo-keto reductase family 1 member B10 O60218 AK1BA_HUMAN Homo sapiens 2 0.7166
Dual specificity mitogen-activated protein kinase kinase 1 Q02750 MP2K1_HUMAN Homo sapiens 3 0.7146
Dual specificity mitogen-activated protein kinase kinase 1 Q02750 MP2K1_HUMAN Homo sapiens 3 0.7146
Acetylcholinesterase P04058 ACES_TETCF Tetronarce californica 3 0.7145
Acetylcholinesterase P04058 ACES_TETCF Tetronarce californica 3 0.7145
RNA polymerase sigma factor SigA Q5SKW1 Q5SKW1_THET8 Thermus thermophilus 2 0.7141
RNA polymerase sigma factor SigA Q5SKW1 Q5SKW1_THET8 Thermus thermophilus 2 0.7141
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7120
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7120
Cyclin-dependent kinase 9 P50750 CDK9_HUMAN Homo sapiens 3 0.7093
Cyclin-dependent kinase 9 P50750 CDK9_HUMAN Homo sapiens 3 0.7093
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 2 0.7080
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 2 0.7080
Tyrosine-protein kinase ABL1 P00519 ABL1_HUMAN Homo sapiens 3 0.7069
Tyrosine-protein kinase ABL1 P00519 ABL1_HUMAN Homo sapiens 3 0.7069
Pteridine reductase 1 Q01782 PTR1_LEIMA Leishmania major 3 0.7045
Pteridine reductase 1 Q01782 PTR1_LEIMA Leishmania major 3 0.7045
Aromatic-amino-acid aminotransferase P95468 TYRB_PARDE Paracoccus denitrificans 2 0.7045
Aromatic-amino-acid aminotransferase P95468 TYRB_PARDE Paracoccus denitrificans 2 0.7045
Peripheral plasma membrane protein CASK O14936 CSKP_HUMAN Homo sapiens 3 0.7016
Peripheral plasma membrane protein CASK O14936 CSKP_HUMAN Homo sapiens 3 0.7016
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7004
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7004

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