ANPDB

Select a section from the left sidebar

Ethyl mandelate

Family: Plantae - Asteraceae
Kingdom: Plantae
Class: Ester

Canonical Smiles	CCOC(=O)C(c1ccccc1)O
InChI	InChI=1S/C10H12O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3
InChIKey	SAXHIDRUJXPDOD-UHFFFAOYSA-N
Formula	C₁₀H₁₂O₃
HBA	3
HBD	1
MW	180.2
Rotatable Bonds	3
TPSA	46.53
LogP	1.28
Number Rings	1
Number Aromatic Rings	1
Heavy Atom Count	13
Formal Charge	0
Fraction CSP3	0.3
Exact Mass	180.08
Number of Lipinski Rule Violations	0

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Artemisia judaica	Asteraceae	Plantae	205369

Showing of synonyms

Saleh, MA (1985). Volatile components of Artemitisia monosperma and Artemisia judaica growing in Egyptian deserts.. Biochemical Systematics and Ecology,1985,13(3),265-269. [View]

Pubchem: 13050

Cas: 774-40-3

Chebi: 38750

Nmrshiftdb2: 20097627

Chembl: CHEMBL165662

Comptox: DTXSID6057829

No compound-protein relationship available.

SMILES: c1ccccc1

Level: 0

Mol. Weight: 180.2 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -4.51
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -3.84
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -3.37

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 0.21
Plasma Protein Binding: 15.3
Steady State Volume of Distribution: -

Metabolism

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

Excretion

Clearance: 5.32
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Safe
Bee: Safe
Bioconcentration Factor: 0.32
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Toxic
Maximum Tolerated Dose: 0.86
Liver Injury II: Safe
hERG Blockers: Safe
Daphnia Maga: 3.4
Micronucleos: Safe
NR-AhR: Safe
NR-AR: Safe
NR-AR-LBD: Safe
NR-Aromatase: Safe
NR-ER: Safe
NR-ER-LBD: Safe
NR-GR: Safe
NR-PPAR-gamma: Safe
NR-TR: Safe
T. Pyriformis: 2.58
Rat (Acute): 1.71
Rat (Chronic Oral): 2.1
Fathead Minnow: 3.93
Respiratory Disease: Safe
Skin Sensitisation: Toxic
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Safe

General Properties

Boiling Point: 243.14
Hydration Free Energy: -9.13
Log(D) at pH=7.4: 1.42
Log(P): 1.45
Log S: -1.25
Log(Vapor Pressure): -3.21
Melting Point: 42.91
pKa Acid: 9.04
pKa Basic: -3.12

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Proton-gated ion channel	Q7NDN8	GLIC_GLOVI	Gloeobacter violaceus	3	0.9647
Proton-gated ion channel	Q7NDN8	GLIC_GLOVI	Gloeobacter violaceus	3	0.9647
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	3	0.9585
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	3	0.9585
Prothrombin	P00734	THRB_HUMAN	Homo sapiens	3	0.9270
Prothrombin	P00734	THRB_HUMAN	Homo sapiens	3	0.9270
Prothrombin	P00734	THRB_HUMAN	Homo sapiens	3	0.8967
Prothrombin	P00734	THRB_HUMAN	Homo sapiens	3	0.8967
Mycinamicin III 3''-O-methyltransferase	Q49492	MYCF_MICGR	Micromonospora griseorubida	2	0.8927
Mycinamicin III 3''-O-methyltransferase	Q49492	MYCF_MICGR	Micromonospora griseorubida	2	0.8927
Thermolysin	P00800	THER_BACTH	Bacillus thermoproteolyticus	3	0.8926
Thermolysin	P00800	THER_BACTH	Bacillus thermoproteolyticus	3	0.8926
Glutamate receptor 2	P19491	GRIA2_RAT	Rattus norvegicus	3	0.8876
Glutamate receptor 2	P19491	GRIA2_RAT	Rattus norvegicus	3	0.8876
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	3	0.8869
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	3	0.8869
Succinate dehydrogenase flavoprotein subunit	P0AC41	SDHA_ECOLI	Escherichia coli	3	0.8817
Succinate dehydrogenase flavoprotein subunit	P0AC41	SDHA_ECOLI	Escherichia coli	3	0.8817
Prothrombin	P00734	THRB_HUMAN	Homo sapiens	3	0.8788
Prothrombin	P00734	THRB_HUMAN	Homo sapiens	3	0.8788
Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial	Q33862	Q33862_ASCSU	Ascaris suum	3	0.8730
Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial	Q33862	Q33862_ASCSU	Ascaris suum	3	0.8730
Succinate dehydrogenase flavoprotein subunit	P0AC41	SDHA_ECOLI	Escherichia coli	3	0.8728
Succinate dehydrogenase flavoprotein subunit	P0AC41	SDHA_ECOLI	Escherichia coli	3	0.8728
Serine/threonine-protein kinase Chk1	O14757	CHK1_HUMAN	Homo sapiens	3	0.8685
Serine/threonine-protein kinase Chk1	O14757	CHK1_HUMAN	Homo sapiens	3	0.8685
Glutamate receptor 2	P19491	GRIA2_RAT	Rattus norvegicus	3	0.8614
Glutamate receptor 2	P19491	GRIA2_RAT	Rattus norvegicus	3	0.8614
Prothrombin	P00734	THRB_HUMAN	Homo sapiens	3	0.8593
Prothrombin	P00734	THRB_HUMAN	Homo sapiens	3	0.8593
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	4	0.8289
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	4	0.8289
Glutamate receptor 2	P19491	GRIA2_RAT	Rattus norvegicus	3	0.8232
Glutamate receptor 2	P19491	GRIA2_RAT	Rattus norvegicus	3	0.8232
Thermolysin	P00800	THER_BACTH	Bacillus thermoproteolyticus	3	0.8226
Thermolysin	P00800	THER_BACTH	Bacillus thermoproteolyticus	3	0.8226
Calmodulin-1	P0DP29	CALM1_RAT	Rattus norvegicus	3	0.8202
Calmodulin-1	P0DP29	CALM1_RAT	Rattus norvegicus	3	0.8202
Genome polyprotein	P26663	POLG_HCVBK	Hepatitis C virus genotype 1b	3	0.8091
Genome polyprotein	P26663	POLG_HCVBK	Hepatitis C virus genotype 1b	3	0.8091
ADP-ribosylation factor 1	P84077	ARF1_HUMAN	Homo sapiens	2	0.7985
ADP-ribosylation factor 1	P84077	ARF1_HUMAN	Homo sapiens	2	0.7985
Fatty acid-binding protein, adipocyte	P15090	FABP4_HUMAN	Homo sapiens	2	0.7960
Fatty acid-binding protein, adipocyte	P15090	FABP4_HUMAN	Homo sapiens	2	0.7960
Sulfide-quinone reductase	B7JBP8	SQRD_ACIF2	Acidithiobacillus ferrooxidans)	3	0.7837
Sulfide-quinone reductase	B7JBP8	SQRD_ACIF2	Acidithiobacillus ferrooxidans)	3	0.7837
Gag-Pol polyprotein	P03369	POL_HV1A2	Human immunodeficiency virus type 1 group M subtype B	3	0.7799
Gag-Pol polyprotein	P03369	POL_HV1A2	Human immunodeficiency virus type 1 group M subtype B	3	0.7799
4-hydroxy-7-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl glucoside beta-D-glucosidase, chloroplastic	Q9FYS3	HGGL_SECCE	Secale cereale	3	0.7724
4-hydroxy-7-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl glucoside beta-D-glucosidase, chloroplastic	Q9FYS3	HGGL_SECCE	Secale cereale	3	0.7724
Pteridine reductase, putative	Q581W1	Q581W1_TRYB2	Trypanosoma brucei brucei	3	0.7678
Pteridine reductase, putative	Q581W1	Q581W1_TRYB2	Trypanosoma brucei brucei	3	0.7678
Histone deacetylase 8	Q9BY41	HDAC8_HUMAN	Homo sapiens	2	0.7673
Histone deacetylase 8	Q9BY41	HDAC8_HUMAN	Homo sapiens	2	0.7673
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	2	0.7664
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	2	0.7664
Chloramphenicol acetyltransferase	P62577	CAT_ECOLX	Escherichia coli	2	0.7518
Chloramphenicol acetyltransferase	P62577	CAT_ECOLX	Escherichia coli	2	0.7518
Fibroblast growth factor receptor 1	P11362	FGFR1_HUMAN	Homo sapiens	3	0.7517
Fibroblast growth factor receptor 1	P11362	FGFR1_HUMAN	Homo sapiens	3	0.7517
Phospholipase A2, major isoenzyme	P00592	PA21B_PIG	Sus scrofa	3	0.7510
Phospholipase A2, major isoenzyme	P00592	PA21B_PIG	Sus scrofa	3	0.7510
Chymotrypsinogen A	P00766	CTRA_BOVIN	Bos taurus	3	0.7501
Chymotrypsinogen A	P00766	CTRA_BOVIN	Bos taurus	3	0.7501
4-hydroxy-7-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl glucoside beta-D-glucosidase 1b, chloroplastic	Q1XH05	HGL1B_WHEAT	Triticum aestivum	3	0.7499
4-hydroxy-7-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl glucoside beta-D-glucosidase 1b, chloroplastic	Q1XH05	HGL1B_WHEAT	Triticum aestivum	3	0.7499
Metallo-beta-lactamase type 2	C7C422	BLAN1_KLEPN	Klebsiella pneumoniae	3	0.7496
Metallo-beta-lactamase type 2	C7C422	BLAN1_KLEPN	Klebsiella pneumoniae	3	0.7496
ActVA 6 protein	Q53908	Q53908_STRCH	Streptomyces coelicolor	3	0.7475
ActVA 6 protein	Q53908	Q53908_STRCH	Streptomyces coelicolor	3	0.7475
Pheromone-binding protein ASP1	Q9U9J6	Q9U9J6_APIME	Apis mellifera	3	0.7450
Pheromone-binding protein ASP1	Q9U9J6	Q9U9J6_APIME	Apis mellifera	3	0.7450
Prothrombin	P00734	THRB_HUMAN	Homo sapiens	3	0.7441
Prothrombin	P00734	THRB_HUMAN	Homo sapiens	3	0.7441
4,4'-diapophytoene synthase	A9JQL9	CRTM_STAAU	Staphylococcus aureus	2	0.7420
4,4'-diapophytoene synthase	A9JQL9	CRTM_STAAU	Staphylococcus aureus	2	0.7420
11-beta-hydroxysteroid dehydrogenase 1	P28845	DHI1_HUMAN	Homo sapiens	3	0.7384
11-beta-hydroxysteroid dehydrogenase 1	P28845	DHI1_HUMAN	Homo sapiens	3	0.7384
cGMP-dependent protein kinase 1	Q13976	KGP1_HUMAN	Homo sapiens	2	0.7376
cGMP-dependent protein kinase 1	Q13976	KGP1_HUMAN	Homo sapiens	2	0.7376
Retinoic acid receptor RXR-alpha	P19793	RXRA_HUMAN	Homo sapiens	2	0.7328
Retinoic acid receptor RXR-alpha	P19793	RXRA_HUMAN	Homo sapiens	2	0.7328
Fatty acid-binding protein 10-A, liver basic	Q9I8L5	FA10A_DANRE	Danio rerio	2	0.7314
Fatty acid-binding protein 10-A, liver basic	Q9I8L5	FA10A_DANRE	Danio rerio	2	0.7314
Phospholipase A2, major isoenzyme	P00592	PA21B_PIG	Sus scrofa	3	0.7296
Phospholipase A2, major isoenzyme	P00592	PA21B_PIG	Sus scrofa	3	0.7296
Adenylate cyclase type 5	P30803	ADCY5_CANLF	Canis lupus familiaris	3	0.7294
Adenylate cyclase type 5	P30803	ADCY5_CANLF	Canis lupus familiaris	3	0.7294
Endothiapepsin	P11838	CARP_CRYPA	Cryphonectria parasitica	2	0.7289
Steroid Delta-isomerase	P00947	SDIS_COMTE	Comamonas testosteroni	2	0.7289
Endothiapepsin	P11838	CARP_CRYPA	Cryphonectria parasitica	2	0.7289
Steroid Delta-isomerase	P00947	SDIS_COMTE	Comamonas testosteroni	2	0.7289
Beta-1 adrenergic receptor	P07700	ADRB1_MELGA	Meleagris gallopavo	2	0.7279
Beta-1 adrenergic receptor	P07700	ADRB1_MELGA	Meleagris gallopavo	2	0.7279
histone deacetylase	A5H660	A5H660_SCHMA	Schistosoma mansoni	3	0.7229
histone deacetylase	A5H660	A5H660_SCHMA	Schistosoma mansoni	3	0.7229
Abscisic acid receptor PYL2	O80992	PYL2_ARATH	Arabidopsis thaliana	2	0.7200
Abscisic acid receptor PYL2	O80992	PYL2_ARATH	Arabidopsis thaliana	2	0.7200
Bifunctional epoxide hydrolase 2	P34913	HYES_HUMAN	Homo sapiens	2	0.7190
Bifunctional epoxide hydrolase 2	P34913	HYES_HUMAN	Homo sapiens	2	0.7190
Gastrotropin	P51161	FABP6_HUMAN	Homo sapiens	2	0.7179
Gastrotropin	P51161	FABP6_HUMAN	Homo sapiens	2	0.7179
Trichothecene 15-O-acetyltransferase TRI3	Q9C1B7	TRI3_FUSSP	Fusarium sporotrichioides	2	0.7178
Trichothecene 15-O-acetyltransferase TRI3	Q9C1B7	TRI3_FUSSP	Fusarium sporotrichioides	2	0.7178
Na(+):neurotransmitter symporter (Snf family)	O67854	O67854_AQUAE	Aquifex aeolicus	2	0.7164
Na(+):neurotransmitter symporter (Snf family)	O67854	O67854_AQUAE	Aquifex aeolicus	2	0.7164
Beta-lactamase	Q9L5C8	Q9L5C8_ECOLX	Escherichia coli	3	0.7154
Beta-lactamase	Q9L5C8	Q9L5C8_ECOLX	Escherichia coli	3	0.7154
Flavin reductase like domain-containing protein	Q4UKE8	Q4UKE8_RICFE	Rickettsia felis	3	0.7142
Flavin reductase like domain-containing protein	Q4UKE8	Q4UKE8_RICFE	Rickettsia felis	3	0.7142
Fatty acid-binding protein, liver	P80226	FABPL_CHICK	Gallus gallus	2	0.7129
Fatty acid-binding protein, liver	P80226	FABPL_CHICK	Gallus gallus	2	0.7129
Ferrochelatase, mitochondrial	P22830	HEMH_HUMAN	Homo sapiens	2	0.7126
Ferrochelatase, mitochondrial	P22830	HEMH_HUMAN	Homo sapiens	2	0.7126
Peptidyl-prolyl cis-trans isomerase FKBP5	Q13451	FKBP5_HUMAN	Homo sapiens	3	0.7119
Peptidyl-prolyl cis-trans isomerase FKBP5	Q13451	FKBP5_HUMAN	Homo sapiens	3	0.7119
Tryptophan synthase alpha chain	P00929	TRPA_SALTY	Salmonella typhimurium	2	0.7118
Tryptophan synthase alpha chain	P00929	TRPA_SALTY	Salmonella typhimurium	2	0.7118
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	2	0.7114
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	2	0.7114
Prolyl tripeptidyl peptidase	Q7MUW6	PTP_PORGI	Porphyromonas gingivalis	2	0.7103
Prolyl tripeptidyl peptidase	Q7MUW6	PTP_PORGI	Porphyromonas gingivalis	2	0.7103
Steroid Delta-isomerase	P00947	SDIS_COMTE	Comamonas testosteroni	2	0.7076
Steroid Delta-isomerase	P00947	SDIS_COMTE	Comamonas testosteroni	2	0.7076
5-methyltetrahydropteroyltriglutamate--homocysteine methyltransferase 1	O50008	METE1_ARATH	Arabidopsis thaliana	2	0.7075
5-methyltetrahydropteroyltriglutamate--homocysteine methyltransferase 1	O50008	METE1_ARATH	Arabidopsis thaliana	2	0.7075
Soluble cytochrome b562	P0ABE7	C562_ECOLX	Escherichia coli	2	0.7066
Soluble cytochrome b562	P0ABE7	C562_ECOLX	Escherichia coli	2	0.7066
UDP-N-acetylbacillosamine N-acetyltransferase	Q0P9D1	PGLD_CAMJE	Campylobacter jejuni subsp. jejuni serotype O:2	3	0.7064
UDP-N-acetylbacillosamine N-acetyltransferase	Q0P9D1	PGLD_CAMJE	Campylobacter jejuni subsp. jejuni serotype O:2	3	0.7064
Thermolysin	P00800	THER_BACTH	Bacillus thermoproteolyticus	3	0.7038
Thermolysin	P00800	THER_BACTH	Bacillus thermoproteolyticus	3	0.7038
Serine/threonine-protein kinase PLK1	P53350	PLK1_HUMAN	Homo sapiens	3	0.7004
Serine/threonine-protein kinase PLK1	P53350	PLK1_HUMAN	Homo sapiens	3	0.7004

Download SDF