2-hydroxyacetylthymol - Compound Card

2-hydroxyacetylthymol

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2-hydroxyacetylthymol

Structure
Zoomed Structure
  • Family: Plantae - Asteraceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Monoterpene
Canonical Smiles CC(=O)Oc1cc(C)c(cc1C(C)C)O
InChI InChI=1S/C12H16O3/c1-7(2)10-6-11(14)8(3)5-12(10)15-9(4)13/h5-7,14H,1-4H3
InChIKey GVKOUUKWAMUVSI-UHFFFAOYSA-N
Formula C12H16O3
HBA 3
HBD 1
MW 208.26
Rotatable Bonds 2
TPSA 46.53
LogP 2.75
Number Rings 1
Number Aromatic Rings 1
Heavy Atom Count 15
Formal Charge 0
Fraction CSP3 0.42
Exact Mass 208.11
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Pulicaria undulata Asteraceae Plantae 119186

Showing of synonyms

  • Metwally M, Dawidar AA, et al. (1986). A new thymol derivative from Pulicaria undulata. Chemical and Pharmaceutical Bulletin,1986,34(1),378-379. [View]
Pubchem: 38355437
Nmrshiftdb2: 70069923

No compound-protein relationship available.

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 208.26 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.52
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.31
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.5

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.48
Plasma Protein Binding
27.29
Steady State Volume of Distribution
-

Metabolism

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

Excretion

Clearance
9.94
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.77
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.46
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
5.04
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
3.62
Rat (Acute)
1.93
Rat (Chronic Oral)
2.28
Fathead Minnow
4.14
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
288.15
Hydration Free Energy
-7.74
Log(D) at pH=7.4
2.59
Log(P)
2.61
Log S
-3.2
Log(Vapor Pressure)
-3.88
Melting Point
66.96
pKa Acid
10.56
pKa Basic
5.39
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.9090
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.9090
Na(+):neurotransmitter symporter (Snf family) O67854 O67854_AQUAE Aquifex aeolicus 3 0.8561
Na(+):neurotransmitter symporter (Snf family) O67854 O67854_AQUAE Aquifex aeolicus 3 0.8561
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.8422
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.8422
Odorant-binding protein P81245 OBP_PIG Sus scrofa 3 0.8320
Odorant-binding protein P81245 OBP_PIG Sus scrofa 3 0.8320
D-aminoacyl-tRNA deacylase Q8IIS0 DTD_PLAF7 Plasmodium falciparum 3 0.8263
D-aminoacyl-tRNA deacylase Q8IIS0 DTD_PLAF7 Plasmodium falciparum 3 0.8263
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.8179
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.8179
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7811
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7811
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 3 0.7746
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 3 0.7746
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7683
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7683
Albumin P02768 ALBU_HUMAN Homo sapiens 3 0.7681
Albumin P02768 ALBU_HUMAN Homo sapiens 3 0.7681
NADPH dehydrogenase 1 Q02899 OYE1_SACPS Saccharomyces pastorianus 3 0.7672
NADPH dehydrogenase 1 Q02899 OYE1_SACPS Saccharomyces pastorianus 3 0.7672
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7615
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7615
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 3 0.7569
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 3 0.7569
TDP-4-oxo-6-deoxy-alpha-D-glucose-3,4-oxoisomerase Q6T1W8 FDTA_ANETH Aneurinibacillus thermoaerophilus 3 0.7561
TDP-4-oxo-6-deoxy-alpha-D-glucose-3,4-oxoisomerase Q6T1W8 FDTA_ANETH Aneurinibacillus thermoaerophilus 3 0.7561
Adenylate cyclase type 5 P30803 ADCY5_CANLF Canis lupus familiaris 4 0.7524
Adenylate cyclase type 5 P30803 ADCY5_CANLF Canis lupus familiaris 4 0.7524
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7479
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7479
Succinate dehydrogenase flavoprotein subunit P0AC41 SDHA_ECOLI Escherichia coli 3 0.7446
Succinate dehydrogenase flavoprotein subunit P0AC41 SDHA_ECOLI Escherichia coli 3 0.7446
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7391
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7391
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.7369
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.7369
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7337
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7337
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7332
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7332
Thiosulfate reductase Q72LA4 Q72LA4_THET2 Thermus thermophilus 4 0.7326
Thiosulfate reductase Q72LA4 Q72LA4_THET2 Thermus thermophilus 4 0.7326
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 2 0.7317
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 2 0.7317
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7312
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7312
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7306
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7306
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7296
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7296
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7295
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7295
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7239
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7239
Bromodomain adjacent to zinc finger domain protein 2B Q9UIF8 BAZ2B_HUMAN Homo sapiens 2 0.7223
Bromodomain adjacent to zinc finger domain protein 2B Q9UIF8 BAZ2B_HUMAN Homo sapiens 2 0.7223
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7209
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7209
Pheromone-binding protein ASP1 Q9U9J6 Q9U9J6_APIME Apis mellifera 2 0.7193
Pheromone-binding protein ASP1 Q9U9J6 Q9U9J6_APIME Apis mellifera 2 0.7193
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7139
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7139
Nuclear receptor subfamily 4immunitygroup A member 1 P22736 NR4A1_HUMAN Homo sapiens 2 0.7115
Nuclear receptor subfamily 4immunitygroup A member 1 P22736 NR4A1_HUMAN Homo sapiens 2 0.7115
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7113
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7113
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7084
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7084
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7034
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7034
L-lactate dehydrogenase A chain P13491 LDHA_RABIT Oryctolagus cuniculus 2 0.7008
L-lactate dehydrogenase A chain P13491 LDHA_RABIT Oryctolagus cuniculus 2 0.7008

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