2‐methoxy‐3-(2-propenyl)-phenol - Compound Card

2‐methoxy‐3-(2-propenyl)-phenol

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2‐methoxy‐3-(2-propenyl)-phenol

Structure
Zoomed Structure
  • Family: Plantae - Chenopodiaceae
  • Kingdom: Plantae
  • Class: Phenolic
Canonical Smiles COc1c(CC=C)cccc1O
InChI InChI=1S/C10H12O2/c1-3-5-8-6-4-7-9(11)10(8)12-2/h3-4,6-7,11H,1,5H2,2H3
InChIKey HKHVWTUGAJEQNP-UHFFFAOYSA-N
Formula C10H12O2
HBA 2
HBD 1
MW 164.2
Rotatable Bonds 3
TPSA 29.46
LogP 2.13
Number Rings 1
Number Aromatic Rings 1
Heavy Atom Count 12
Formal Charge 0
Fraction CSP3 0.2
Exact Mass 164.08
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Haloxylon scoparium Chenopodiaceae Plantae 1665493

Showing of synonyms

  • Lachkar N, Lamchouri F, et al. (2021). Chemical composition, phenolic content and antioxidant capacity of Haloxylon scoparium extracts. Evidence-based complementary and alternative medicine : eCAM, 2021, 2021, 9011168. [View] [PubMed]
Pubchem: 596373

No compound-protein relationship available.

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 164.2 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.44
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.000
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.65

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.610
Plasma Protein Binding
23.98
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
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
9.080
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
1.100
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
0.390
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
5.140
Micronucleos
Toxic
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
3.540
Rat (Acute)
2.050
Rat (Chronic Oral)
2.110
Fathead Minnow
4.010
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
250.810
Hydration Free Energy
-5.580
Log(D) at pH=7.4
2.130
Log(P)
2.44
Log S
-1.75
Log(Vapor Pressure)
-1.98
Melting Point
9.86
pKa Acid
9.92
pKa Basic
3.85
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.9555
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.9513
rRNA N-glycosylase D9J2T9 D9J2T9_MOMBA Momordica balsamina 3 0.9498
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.9463
MAP kinase-activated protein kinase 2 P49137 MAPK2_HUMAN Homo sapiens 3 0.9407
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.9395
NAD(P)H-hydrate epimerase Q8K4Z3 NNRE_MOUSE Mus musculus 3 0.9389
Thermolysin P00800 THER_BACTH Bacillus thermoproteolyticus 3 0.9240
Thymidine phosphorylase Q7CP66 TYPH_SALTY Salmonella typhimurium 3 0.9176
NAD(P)H-hydrate epimerase Q8K4Z3 NNRE_MOUSE Mus musculus 3 0.8906
Phenylalanine-4-hydroxylase P00439 PH4H_HUMAN Homo sapiens 3 0.8843
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 3 0.8840
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.8707
Dual specificity mitogen-activated protein kinase kinase 1 Q02750 MP2K1_HUMAN Homo sapiens 3 0.8653
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.8624
Aminoglycoside N(3)-acetyltransferase A0A3P1UCA6 Q81P86_BACAN Bacillus anthracis 3 0.8618
rRNA methylase Q8DSS3 Q8DSS3_STRMU Streptococcus mutans serotype c 2 0.8417
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.8398
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.8327
Protein mono-ADP-ribosyltransferase PARP3 Q9Y6F1 PARP3_HUMAN Homo sapiens 3 0.8312
2-aminohexano-6-lactam racemase Q7M181 ACLR_ACHOB Achromobacter obae 3 0.8296
Serine/threonine-protein kinase 24 Q9Y6E0 STK24_HUMAN Homo sapiens 3 0.8256
Purine nucleoside phosphorylase P00491 PNPH_HUMAN Homo sapiens 3 0.8172
Mitogen-activated protein kinase 1 P28482 MK01_HUMAN Homo sapiens 3 0.8129
Tyrosine-protein kinase JAK1 P23458 JAK1_HUMAN Homo sapiens 3 0.8018
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.8012
Hypoxanthine phosphoribosyltransferase Q4DRC4 Q4DRC4_TRYCC Trypanosoma cruzi 3 0.7881
Class 10 plant pathogenesis-related protein 2B Q9LLQ2 P102B_LUPLU Lupinus luteus 2 0.7827
N-glycosylase/DNA lyase O15527 OGG1_HUMAN Homo sapiens 3 0.7821
Ribonuclease J H9CZL7 H9CZL7_DEIRD Deinococcus radiodurans 3 0.7788
Tyrosine-protein kinase JAK2 O60674 JAK2_HUMAN Homo sapiens 3 0.7781
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 2 0.7743
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7731
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7721
Purine nucleoside phosphorylase 2 P45563 XAPA_ECOLI Escherichia coli 3 0.7678
cAMP-dependent protein kinase catalytic subunit alpha P00517 KAPCA_BOVIN Bos taurus 3 0.7660
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7636
Histidine kinase 4 Q9C5U0 AHK4_ARATH Arabidopsis thaliana 3 0.7625
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7610
Deoxycytidine kinase P27707 DCK_HUMAN Homo sapiens 3 0.7606
Deoxycytidine kinase P27707 DCK_HUMAN Homo sapiens 3 0.7571
3',5'-cyclic-AMP phosphodiesterase 4B Q07343 PDE4B_HUMAN Homo sapiens 3 0.7568
Methyltransferase O26771 O26771_METTH Methanothermobacter thermautotrophicus 3 0.7562
SKP1-like protein 1A Q39255 SKP1A_ARATH Arabidopsis thaliana 3 0.7561
Ribosomal RNA small subunit methyltransferase E Q5SKI6 Q5SKI6_THET8 Thermus thermophilus 3 0.7548
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7537
Tyrosine-protein kinase JAK3 P52333 JAK3_HUMAN Homo sapiens 3 0.7518
N-acetyltransferase domain-containing protein Q9HV14 Q9HV14_PSEAE Pseudomonas aeruginosa 2 0.7502
APH(2'')-Id O68183 O68183_ENTCA Enterococcus casseliflavus 3 0.7496
Ribosomal small subunit pseudouridine synthase A P0AA43 RSUA_ECOLI Escherichia coli 3 0.7470
Dihydropteroate synthase Q81VW8 Q81VW8_BACAN Bacillus anthracis 3 0.7466
Ribosomal RNA small subunit methyltransferase E Q5SKI6 Q5SKI6_THET8 Thermus thermophilus 3 0.7449
Histone-lysine N-methyltransferase SETD7 Q8WTS6 SETD7_HUMAN Homo sapiens 3 0.7433
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7412
ADP compounds hydrolase NudE P45799 NUDE_ECOLI Escherichia coli 2 0.7389
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase Q05603 COBT_SALTY Salmonella typhimurium 2 0.7383
ATP-dependent protease subunit HslV P0A7B8 HSLV_ECOLI Escherichia coli 3 0.7377
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 2 0.7356
Serine/threonine-protein kinase N1 Q16512 PKN1_HUMAN Homo sapiens 3 0.7350
Histone-lysine N-methyltransferase EHMT1 Q9H9B1 EHMT1_HUMAN Homo sapiens 3 0.7347
Histone-lysine N-methyltransferase EHMT1 Q9H9B1 EHMT1_HUMAN Homo sapiens 3 0.7341
Uridine phosphorylase P0A1F6 UDP_SALTY Salmonella typhimurium 3 0.7337
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 2 0.7329
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7326
Peroxidase C1A P00433 PER1A_ARMRU Armoracia rusticana 2 0.7316
Prostaglandin F2a synthase Q8I6L9 Q8I6L9_TRYCR Trypanosoma cruzi 2 0.7307
Ribosomal RNA small subunit methyltransferase Nep1 Q57977 NEP1_METJA Methanocaldococcus jannaschii 3 0.7300
Thymidylate synthase P0A884 TYSY_ECOLI Escherichia coli 2 0.7297
Histone-lysine N-methyltransferase 2C Q8NEZ4 KMT2C_HUMAN Homo sapiens 3 0.7296
Histone-lysine N-methyltransferase EHMT2 Q96KQ7 EHMT2_HUMAN Homo sapiens 3 0.7296
Purine nucleoside phosphorylase DeoD-type O34925 DEOD_BACSU Bacillus subtilis 2 0.7295
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 3 0.7289
Tannase B3Y018 B3Y018_LACPN Lactiplantibacillus plantarum 3 0.7289
Single-strand selective monofunctional uracil DNA glycosylase Q9YGN6 SMUG1_XENLA Xenopus laevis 3 0.7287
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 2 0.7287
tRNA (cytidine-2'-O-)-methyltransferase TrmJ Q4JB16 TRMJ_SULAC Sulfolobus acidocaldarius 3 0.7274
Mitochondrial poly(A) polymerase F1NBW0 F1NBW0_CHICK Gallus gallus 2 0.7266
Avidin P02701 AVID_CHICK Gallus gallus 2 0.7265
Serine/threonine-protein kinase SKY1 Q03656 SKY1_YEAST Saccharomyces cerevisiae 2 0.7256
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.7254
WxcM-like protein Q12KT8 Q12KT8_SHEDO Shewanella denitrificans 3 0.7245
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7244
Histone-lysine N-methyltransferase 2A Q03164 KMT2A_HUMAN Homo sapiens 3 0.7242
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 3 0.7242
Hypoxanthine-guanine phosphoribosyltransferase P00492 HPRT_HUMAN Homo sapiens 3 0.7240
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7238
Chorismate pyruvate-lyase P26602 UBIC_ECOLI Escherichia coli 2 0.7233
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7223
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 3 0.7222
16S rRNA (adenine(1408)-N(1))-methyltransferase A8C927 NPMA_ECOLX Escherichia coli 3 0.7222
Glutamate receptor 2 P19491 GRIA2_RAT Rattus norvegicus 2 0.7218
Thermolysin P00800 THER_BACTH Bacillus thermoproteolyticus 2 0.7214
APH(2'')-Id O68183 O68183_ENTCA Enterococcus casseliflavus 3 0.7213
Serine/threonine-protein kinase PLK1 P53350 PLK1_HUMAN Homo sapiens 3 0.7210
histone deacetylase A5H660 A5H660_SCHMA Schistosoma mansoni 3 0.7208
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 2 0.7208
Histone-lysine N-methyltransferase 2A Q03164 KMT2A_HUMAN Homo sapiens 3 0.7207
Vitamin D-binding protein P02774 VTDB_HUMAN Homo sapiens 2 0.7206
LL-diaminopimelate aminotransferase, chloroplastic Q93ZN9 DAPAT_ARATH Arabidopsis thaliana 2 0.7185
tRNA (guanine-N(1)-)-methyltransferase Q2GIL5 TRMD_ANAPZ Anaplasma phagocytophilum 3 0.7181
Purine nucleoside phosphorylase DeoD-type B1JL34 DEOD_YERPY Yersinia pseudotuberculosis serotype O:3 2 0.7179
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 2 0.7174
Capsid protein Q9WBP8 Q9WBP8_9VIRU Adeno-associated virus - 1 2 0.7170
DNA gyrase subunit A P0AES5 GYRA_SHIFL Shigella flexneri 2 0.7164
Albumin P02768 ALBU_HUMAN Homo sapiens 2 0.7161
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 2 0.7158
Dihydropteroate synthase Q81VW8 Q81VW8_BACAN Bacillus anthracis 2 0.7153
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase Q05603 COBT_SALTY Salmonella typhimurium 2 0.7152
Stromelysin-1 P08254 MMP3_HUMAN Homo sapiens 2 0.7144
Serine/threonine-protein kinase Chk2 O96017 CHK2_HUMAN Homo sapiens 2 0.7136
Neutrophil gelatinase-associated lipocalin P80188 NGAL_HUMAN Homo sapiens 2 0.7136
Uncharacterized protein YML079W Q03629 YMH9_YEAST Saccharomyces cerevisiae 2 0.7135
DNA ligase P43813 DNLJ_HAEIN Haemophilus influenzae 3 0.7134
Histone-lysine N-methyltransferase, H3 lysine-9 specific SUVH4 Q8GZB6 SUVH4_ARATH Arabidopsis thaliana 3 0.7124
Stromelysin-1 P08254 MMP3_HUMAN Homo sapiens 2 0.7124
Cyclic GMP-AMP phosphodiesterase SMPDL3A Q92484 ASM3A_HUMAN Homo sapiens 2 0.7123
Transitional endoplasmic reticulum ATPase P55072 TERA_HUMAN Homo sapiens 3 0.7115
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 2 0.7114
Biotin carboxylase P43873 ACCC_HAEIN Haemophilus influenzae 2 0.7107
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7103
Tyrosine-protein kinase JAK1 P23458 JAK1_HUMAN Homo sapiens 3 0.7098
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 2 0.7092
Purine nucleoside phosphorylase DeoD-type P0ABP9 DEOD_ECO57 Escherichia coli O157:H7 2 0.7090
dTDP-4-dehydrorhamnose 3,5-epimerase A0A6L7H6N0 A0A1S0QLH9_BACAN Bacillus anthracis 3 0.7087
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 2 0.7083
Glutamate receptor 2 P19491 GRIA2_RAT Rattus norvegicus 2 0.7083
Aspartate aminotransferase P00509 AAT_ECOLI Escherichia coli 2 0.7080
Gentisate 1,2-dioxygenase Q67FT0 Q67FT0_PSESE Pseudaminobacter salicylatoxidans 2 0.7079
Mitogen-activated protein kinase 8 P45983 MK08_HUMAN Homo sapiens 3 0.7076
Cysteine desulfurase IscS 2 O29689 ISCS2_ARCFU Archaeoglobus fulgidus 2 0.7074
Nuclear receptor subfamily 4immunitygroup A member 1 P22736 NR4A1_HUMAN Homo sapiens 2 0.7074
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 2 0.7072
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7064
Purine nucleoside phosphorylase, putative A2E7Y6 A2E7Y6_TRIVA Trichomonas vaginalis 2 0.7061
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 2 0.7051
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 3 0.7050
Hypoxanthine-guanine phosphoribosyltransferase P00492 HPRT_HUMAN Homo sapiens 3 0.7046
Hypoxanthine-guanine phosphoribosyltransferase P00492 HPRT_HUMAN Homo sapiens 3 0.7046
Protocatechuate 3,4-dioxygenase beta chain P00437 PCXB_PSEPU Pseudomonas putida 2 0.7046
Uracil-DNA glycosylase P13051 UNG_HUMAN Homo sapiens 3 0.7042
Fibroblast growth factor receptor 2 P21802 FGFR2_HUMAN Homo sapiens 2 0.7042
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 2 0.7040
Holliday junction branch migration complex subunit RuvB Q9PMT7 RUVB_CAMJE Campylobacter jejuni subsp. jejuni serotype O:2 2 0.7037
L-lactate dehydrogenase A chain P04642 LDHA_RAT Rattus norvegicus 2 0.7037
Single-strand selective monofunctional uracil DNA glycosylase Q9YGN6 SMUG1_XENLA Xenopus laevis 3 0.7030
Alpha/beta hydrolase fold protein D2J2T6 D2J2T6_9RHIZ Ochrobactrum sp. T63 3 0.7026
Phenylalanine-4-hydroxylase P00439 PH4H_HUMAN Homo sapiens 3 0.7018
Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial Q8N5Z0 AADAT_HUMAN Homo sapiens 2 0.7016
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7015
Tyrosine-protein kinase JAK1 P23458 JAK1_HUMAN Homo sapiens 3 0.7013
Avidin P02701 AVID_CHICK Gallus gallus 2 0.7013
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 2 0.7011
Uracil-DNA glycosylase P20536 UNG_VACCC Vaccinia virus 3 0.7008
Histone-lysine N-methyltransferase EHMT1 Q9H9B1 EHMT1_HUMAN Homo sapiens 3 0.7007
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 3 0.7003

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