3',4'-dimethoxycinnamol - Compound Card

3',4'-dimethoxycinnamol

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3',4'-dimethoxycinnamol

Structure
Zoomed Structure
  • Family: Plantae - Cupressaceae
  • Kingdom: Plantae
  • Class: Cinnamoyl Derivative
Canonical Smiles O/C=C/c1ccc(c(c1)OC)OC
InChI InChI=1S/C10H12O3/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-7,11H,1-2H3/b6-5+
InChIKey MBPGDDYEFPQJLT-AATRIKPKSA-N
Formula C10H12O3
HBA 3
HBD 1
MW 180.2
Rotatable Bonds 3
TPSA 38.69
LogP 2.23
Number Rings 1
Number Aromatic Rings 1
Heavy Atom Count 13
Formal Charge 0
Fraction CSP3 0.2
Exact Mass 180.08
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Juniperus species Cupressaceae Plantae 13100

Showing of synonyms

  • Barrero AF, Quılez del Moral JF, et al. (2004). Oxygenated diterpenes and other constituents from Moroccan Juniperus phoenicea and Juniperus thurifera var. africana. Phytochemistry,2004,65,2507-2515. [View] [PubMed]
Pubchem: 101356835
Nmrshiftdb2: 80005124

No compound-protein relationship available.

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 180.2 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.11
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.62
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.99

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.98
Plasma Protein Binding
14.95
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-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
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
4.28
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
1.18
Biodegradation
Toxic
Carcinogenesis
Toxic
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
1.24
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
3.56
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
3.06
Rat (Acute)
2.09
Rat (Chronic Oral)
2.27
Fathead Minnow
4.15
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
295.4
Hydration Free Energy
-8.02
Log(D) at pH=7.4
2.26
Log(P)
1.84
Log S
-2.31
Log(Vapor Pressure)
-3.22
Melting Point
139.56
pKa Acid
10.56
pKa Basic
0.2
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.9308
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.9308
Trichothecene 15-O-acetyltransferase TRI3 Q9C1B7 TRI3_FUSSP Fusarium sporotrichioides 3 0.8503
Trichothecene 15-O-acetyltransferase TRI3 Q9C1B7 TRI3_FUSSP Fusarium sporotrichioides 3 0.8503
cGMP-dependent 3',5'-cyclic phosphodiesterase O00408 PDE2A_HUMAN Homo sapiens 3 0.7849
cGMP-dependent 3',5'-cyclic phosphodiesterase O00408 PDE2A_HUMAN Homo sapiens 3 0.7849
Mycocyclosin synthase P9WPP7 CP121_MYCTU Mycobacterium tuberculosis 2 0.7835
Mycocyclosin synthase P9WPP7 CP121_MYCTU Mycobacterium tuberculosis 2 0.7835
L-methionine gamma-lyase P13254 MEGL_PSEPU Pseudomonas putida 3 0.7800
L-methionine gamma-lyase P13254 MEGL_PSEPU Pseudomonas putida 3 0.7800
Uncharacterized protein Q3F0V8 Q3F0V8_BACTI Bacillus thuringiensis serovar israelensis ATCC 35646 3 0.7574
Uncharacterized protein Q3F0V8 Q3F0V8_BACTI Bacillus thuringiensis serovar israelensis ATCC 35646 3 0.7574
uroporphyrinogen-III C-methyltransferase P95417 P95417_PSEAI Pseudomonas aeruginosa 3 0.7570
uroporphyrinogen-III C-methyltransferase P95417 P95417_PSEAI Pseudomonas aeruginosa 3 0.7570
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7561
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7561
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase Q05603 COBT_SALTY Salmonella typhimurium 2 0.7526
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase Q05603 COBT_SALTY Salmonella typhimurium 2 0.7526
Peroxidase C1A P00433 PER1A_ARMRU Armoracia rusticana 2 0.7504
Peroxidase C1A P00433 PER1A_ARMRU Armoracia rusticana 2 0.7504
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7489
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7489
cGMP-dependent protein kinase 1 P00516 KGP1_BOVIN Bos taurus 3 0.7488
cGMP-dependent protein kinase 1 P00516 KGP1_BOVIN Bos taurus 3 0.7488
Ferric enterobactin-binding periplasmic protein FepB P0AEL6 FEPB_ECOLI Escherichia coli 3 0.7484
Ferric enterobactin-binding periplasmic protein FepB P0AEL6 FEPB_ECOLI Escherichia coli 3 0.7484
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7463
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7463
RNA-dependent RNA polymerase Q6A562 Q6A562_9VIRU Thosea asigna virus 2 0.7448
RNA-dependent RNA polymerase Q6A562 Q6A562_9VIRU Thosea asigna virus 2 0.7448
4-hydroxyphenylacetate 3-monooxygenase, reductase component Q5SJP7 HPAC_THET8 Thermus thermophilus 3 0.7446
4-hydroxyphenylacetate 3-monooxygenase, reductase component Q5SJP7 HPAC_THET8 Thermus thermophilus 3 0.7446
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7436
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7436
Tannase B3Y018 B3Y018_LACPN Lactiplantibacillus plantarum 3 0.7433
Tannase B3Y018 B3Y018_LACPN Lactiplantibacillus plantarum 3 0.7433
Thymidylate synthase P0A884 TYSY_ECOLI Escherichia coli 2 0.7426
Thymidylate synthase P0A884 TYSY_ECOLI Escherichia coli 2 0.7426
Tannase B3Y018 B3Y018_LACPN Lactiplantibacillus plantarum 3 0.7424
Tannase B3Y018 B3Y018_LACPN Lactiplantibacillus plantarum 3 0.7424
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 2 0.7416
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 2 0.7416
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 2 0.7404
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 2 0.7404
Bifunctional epoxide hydrolase 2 P34913 HYES_HUMAN Homo sapiens 2 0.7384
Bifunctional epoxide hydrolase 2 P34913 HYES_HUMAN Homo sapiens 2 0.7384
Cytochrome b-c1 complex subunit 1, mitochondrial P31800 QCR1_BOVIN Bos taurus 3 0.7373
Cytochrome b-c1 complex subunit 1, mitochondrial P31800 QCR1_BOVIN Bos taurus 3 0.7373
cAMP-dependent protein kinase type I-alpha regulatory subunit P00514 KAP0_BOVIN Bos taurus 2 0.7345
cAMP-dependent protein kinase type I-alpha regulatory subunit P00514 KAP0_BOVIN Bos taurus 2 0.7345
Mitochondrial poly(A) polymerase F1NBW0 F1NBW0_CHICK Gallus gallus 2 0.7342
Mitochondrial poly(A) polymerase F1NBW0 F1NBW0_CHICK Gallus gallus 2 0.7342
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7329
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7329
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 2 0.7327
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 2 0.7327
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7318
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7318
Nuclear receptor subfamily 4immunitygroup A member 1 P22736 NR4A1_HUMAN Homo sapiens 2 0.7312
Nuclear receptor subfamily 4immunitygroup A member 1 P22736 NR4A1_HUMAN Homo sapiens 2 0.7312
ADP compounds hydrolase NudE P45799 NUDE_ECOLI Escherichia coli 2 0.7302
ADP compounds hydrolase NudE P45799 NUDE_ECOLI Escherichia coli 2 0.7302
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 2 0.7297
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 2 0.7297
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 2 0.7289
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 2 0.7289
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 2 0.7289
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 2 0.7289
Capsid protein Q9WBP8 Q9WBP8_9VIRU Adeno-associated virus - 1 2 0.7269
Capsid protein Q9WBP8 Q9WBP8_9VIRU Adeno-associated virus - 1 2 0.7269
Nicotinamide phosphoribosyltransferase P43490 NAMPT_HUMAN Homo sapiens 2 0.7265
Nicotinamide phosphoribosyltransferase P43490 NAMPT_HUMAN Homo sapiens 2 0.7265
NAD(P)H-hydrate epimerase Q8K4Z3 NNRE_MOUSE Mus musculus 2 0.7259
NAD(P)H-hydrate epimerase Q8K4Z3 NNRE_MOUSE Mus musculus 2 0.7259
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 2 0.7258
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 2 0.7258
LIM domain kinase 1 P53667 LIMK1_HUMAN Homo sapiens 2 0.7256
LIM domain kinase 1 P53667 LIMK1_HUMAN Homo sapiens 2 0.7256
Avidin P02701 AVID_CHICK Gallus gallus 2 0.7252
L-lactate dehydrogenase A chain P13491 LDHA_RABIT Oryctolagus cuniculus 2 0.7252
L-lactate dehydrogenase A chain P13491 LDHA_RABIT Oryctolagus cuniculus 2 0.7252
Avidin P02701 AVID_CHICK Gallus gallus 2 0.7252
NADPH dehydrogenase 1 Q02899 OYE1_SACPS Saccharomyces pastorianus 2 0.7248
NADPH dehydrogenase 1 Q02899 OYE1_SACPS Saccharomyces pastorianus 2 0.7248
Mitogen-activated protein kinase 1 P28482 MK01_HUMAN Homo sapiens 2 0.7238
Mitogen-activated protein kinase 1 P28482 MK01_HUMAN Homo sapiens 2 0.7238
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 2 0.7238
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 2 0.7238
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.7213
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.7213
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 2 0.7209
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 2 0.7209
Ephrin type-B receptor 2 P54763 EPHB2_MOUSE Mus musculus 2 0.7207
Ephrin type-B receptor 2 P54763 EPHB2_MOUSE Mus musculus 2 0.7207
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase P0AF12 MTNN_ECOLI Escherichia coli 2 0.7205
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase P0AF12 MTNN_ECOLI Escherichia coli 2 0.7205
Pyridoxal kinase O00764 PDXK_HUMAN Homo sapiens 2 0.7197
Pyridoxal kinase O00764 PDXK_HUMAN Homo sapiens 2 0.7197
Aspartokinase 1, chloroplastic Q9LYU8 AK1_ARATH Arabidopsis thaliana 3 0.7181
Aspartokinase 1, chloroplastic Q9LYU8 AK1_ARATH Arabidopsis thaliana 3 0.7181
Chorismate mutase AroH P19080 AROH_BACSU Bacillus subtilis 2 0.7177
Chorismate mutase AroH P19080 AROH_BACSU Bacillus subtilis 2 0.7177
L-lactate dehydrogenase A chain P04642 LDHA_RAT Rattus norvegicus 2 0.7176
L-lactate dehydrogenase A chain P04642 LDHA_RAT Rattus norvegicus 2 0.7176
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 2 0.7176
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 2 0.7176
Ribosome-inactivating protein 3 P25891 RIP3_MAIZE Zea mays 2 0.7168
Ribosome-inactivating protein 3 P25891 RIP3_MAIZE Zea mays 2 0.7168
Ceramide transfer protein Q9Y5P4 CERT_HUMAN Homo sapiens 2 0.7167
Ceramide transfer protein Q9Y5P4 CERT_HUMAN Homo sapiens 2 0.7167
Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial Q8N5Z0 AADAT_HUMAN Homo sapiens 2 0.7165
Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial Q8N5Z0 AADAT_HUMAN Homo sapiens 2 0.7165
Mitogen-activated protein kinase 1 P28482 MK01_HUMAN Homo sapiens 2 0.7165
Mitogen-activated protein kinase 1 P28482 MK01_HUMAN Homo sapiens 2 0.7165
Thermolysin P00800 THER_BACTH Bacillus thermoproteolyticus 2 0.7150
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7150
Thermolysin P00800 THER_BACTH Bacillus thermoproteolyticus 2 0.7150
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7150
Fibroblast growth factor receptor 2 P21802 FGFR2_HUMAN Homo sapiens 2 0.7148
Fibroblast growth factor receptor 2 P21802 FGFR2_HUMAN Homo sapiens 2 0.7148
Biflaviolin synthase CYP158A1 Q9KZF5 C1581_STRCO Streptomyces coelicolor / M145) 2 0.7148
Biflaviolin synthase CYP158A1 Q9KZF5 C1581_STRCO Streptomyces coelicolor / M145) 2 0.7148
Purine nucleoside phosphorylase P00491 PNPH_HUMAN Homo sapiens 2 0.7145
Purine nucleoside phosphorylase P00491 PNPH_HUMAN Homo sapiens 2 0.7145
Tetracycline repressor protein class H P51561 TETR8_PASMD Pasteurella multocida 2 0.7144
Tetracycline repressor protein class H P51561 TETR8_PASMD Pasteurella multocida 2 0.7144
Mitogen-activated protein kinase 1 P28482 MK01_HUMAN Homo sapiens 2 0.7137
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 2 0.7137
Mitogen-activated protein kinase 1 P28482 MK01_HUMAN Homo sapiens 2 0.7137
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 2 0.7137
Pantothenate synthetase P9WIL4 PANC_MYCTO Mycobacterium tuberculosis 2 0.7133
Pantothenate synthetase P9WIL4 PANC_MYCTO Mycobacterium tuberculosis 2 0.7133
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 2 0.7111
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 2 0.7111
Carbonic anhydrase 1 P00915 CAH1_HUMAN Homo sapiens 2 0.7106
Carbonic anhydrase 1 P00915 CAH1_HUMAN Homo sapiens 2 0.7106
TamL D3Y1I2 D3Y1I2_9ACTN Streptomyces sp. 307-9 2 0.7103
TamL D3Y1I2 D3Y1I2_9ACTN Streptomyces sp. 307-9 2 0.7103
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform P48736 PK3CG_HUMAN Homo sapiens 3 0.7096
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform P48736 PK3CG_HUMAN Homo sapiens 3 0.7096
Serine/threonine-protein kinase 24 Q9Y6E0 STK24_HUMAN Homo sapiens 2 0.7095
Serine/threonine-protein kinase 24 Q9Y6E0 STK24_HUMAN Homo sapiens 2 0.7095
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 2 0.7092
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 2 0.7092
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 3 0.7090
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 3 0.7090
Tryptophan synthase alpha chain P00929 TRPA_SALTY Salmonella typhimurium 2 0.7089
Tryptophan synthase alpha chain P00929 TRPA_SALTY Salmonella typhimurium 2 0.7089
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7079
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7079
Single-strand selective monofunctional uracil DNA glycosylase Q9YGN6 SMUG1_XENLA Xenopus laevis 3 0.7068
Beta-galactoside-specific lectin 4 Q6ITZ3 ML4_VISAL Viscum album 2 0.7068
Single-strand selective monofunctional uracil DNA glycosylase Q9YGN6 SMUG1_XENLA Xenopus laevis 3 0.7068
Beta-galactoside-specific lectin 4 Q6ITZ3 ML4_VISAL Viscum album 2 0.7068
Aromatic-amino-acid aminotransferase P95468 TYRB_PARDE Paracoccus denitrificans 2 0.7029
Aromatic-amino-acid aminotransferase P95468 TYRB_PARDE Paracoccus denitrificans 2 0.7029
NAD-capped RNA hydrolase NudC P32664 NUDC_ECOLI Escherichia coli 2 0.7008
NAD-capped RNA hydrolase NudC P32664 NUDC_ECOLI Escherichia coli 2 0.7008
Flavoredoxin Q72HI0 Q72HI0_THET2 Thermus thermophilus 2 0.7004
Flavoredoxin Q72HI0 Q72HI0_THET2 Thermus thermophilus 2 0.7004
2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase P47229 BPHD_PARXL Paraburkholderia xenovorans 2 0.7002
2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase P47229 BPHD_PARXL Paraburkholderia xenovorans 2 0.7002
APH(2'')-Id O68183 O68183_ENTCA Enterococcus casseliflavus 3 0.7000
APH(2'')-Id O68183 O68183_ENTCA Enterococcus casseliflavus 3 0.7000

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