(E)1-(2,3,6-trimethylphenyl)-buta-1,3-diene - Compound Card

(E)1-(2,3,6-trimethylphenyl)-buta-1,3-diene

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(E)1-(2,3,6-trimethylphenyl)-buta-1,3-diene

Structure
Zoomed Structure
  • Family: Plantae - Polygonaceae
  • Kingdom: Plantae
  • Class: Conjugated Diene
Canonical Smiles C=C/C=C/c1c(C)ccc(c1C)C
InChI InChI=1S/C13H16/c1-5-6-7-13-11(3)9-8-10(2)12(13)4/h5-9H,1H2,2-4H3/b7-6+
InChIKey CBIAGJZZVUQDOC-VOTSOKGWSA-N
Formula C13H16
HBA 0
HBD 0
MW 172.27
Rotatable Bonds 2
TPSA 0.0
LogP 3.81
Number Rings 1
Number Aromatic Rings 1
Heavy Atom Count 13
Formal Charge 0
Fraction CSP3 0.23
Exact Mass 172.13
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Rumex pictus Polygonaceae Plantae 1786036

Showing of synonyms

  • Ammar M.N, Ayoub A.N, et al. (2015). Phytochemical and Cytotoxic Studies of Rumex pictus Forssk. and Rumexvesicarius L.(Family Polygonaceae), Growing in Egypt. European Journal of Medicinal Plants, 2015, 10(3), 1-13. [View]
Pubchem: 20585933

No compound-protein relationship available.

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 172.27 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.14
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.83
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.22

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.03
Plasma Protein Binding
14.2
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
Non-Substrate
CYP 2D6 Inhibitor
Inhibitor
CYP 2D6 Substrate
Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
8.36
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Safe
Bioconcentration Factor
2.6
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
0.09
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.59
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
5.13
Rat (Acute)
1.62
Rat (Chronic Oral)
2.11
Fathead Minnow
4.43
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
255.54
Hydration Free Energy
-1.32
Log(D) at pH=7.4
3.45
Log(P)
4.95
Log S
-4.36
Log(Vapor Pressure)
-1.62
Melting Point
32.58
pKa Acid
12.01
pKa Basic
5.35
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Caspase-7 P55210 CASP7_HUMAN Homo sapiens 3 0.9890
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.9741
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.9729
Odorant-binding protein P81245 OBP_PIG Sus scrofa 3 0.9699
Casein kinase II subunit alpha P28523 CSK2A_MAIZE Zea mays 3 0.9576
Casein kinase II subunit alpha P28523 CSK2A_MAIZE Zea mays 3 0.9572
Casein kinase II subunit alpha P28523 CSK2A_MAIZE Zea mays 3 0.9529
Casein kinase II subunit alpha P28523 CSK2A_MAIZE Zea mays 3 0.9358
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.9107
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8782
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.8564
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.8313
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.8302
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 3 0.8298
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 3 0.8297
Alcohol dehydrogenase E chain P00327 ADH1E_HORSE Equus caballus 3 0.8255
Enoyl-[acyl-carrier-protein] reductase [NADH] P9WGR1 INHA_MYCTU Mycobacterium tuberculosis 3 0.8245
UDP-glycosyltransferase 72B1 Q9M156 U72B1_ARATH Arabidopsis thaliana 3 0.8227
Alcohol dehydrogenase E chain P00327 ADH1E_HORSE Equus caballus 3 0.8187
Alcohol dehydrogenase E chain P00327 ADH1E_HORSE Equus caballus 3 0.8125
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 3 0.8085
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.8059
Aldo-keto reductase family 1 member B10 O60218 AK1BA_HUMAN Homo sapiens 3 0.8055
Alcohol dehydrogenase E chain P00327 ADH1E_HORSE Equus caballus 3 0.8022
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7959
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.7949
Alcohol dehydrogenase E chain P00327 ADH1E_HORSE Equus caballus 3 0.7911
Alcohol dehydrogenase E chain P00327 ADH1E_HORSE Equus caballus 3 0.7908
Albumin P02769 ALBU_BOVIN Bos taurus 3 0.7892
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7720
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.7680
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7667
Dicamba O-demethylase, oxygenase component Q5S3I3 DDMC_STEMA Stenotrophomonas maltophilia 3 0.7629
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7621
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 2 0.7613
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7582
glutaryl-CoA dehydrogenase (ETF) Q3JP94 Q3JP94_BURP1 Burkholderia pseudomallei 2 0.7567
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7556
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 2 0.7553
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7543
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7503
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7474
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7472
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7466
Dicamba O-demethylase, oxygenase component Q5S3I3 DDMC_STEMA Stenotrophomonas maltophilia 2 0.7463
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7461
Enoyl-[acyl-carrier-protein] reductase [NADH] P9WGR1 INHA_MYCTU Mycobacterium tuberculosis 3 0.7453
2,7-dihydroxy-5-methyl-1-naphthoate 7-O-methyltransferase Q84HC8 NCSB1_STRCZ Streptomyces carzinostaticus 2 0.7447
Aldo-keto reductase family 1 member B1 P80276 ALDR_PIG Sus scrofa 3 0.7441
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7435
Thiamine-phosphate synthase P39594 THIE_BACSU Bacillus subtilis 2 0.7434
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase F6MZ55 F6MZ55_9FIRM Sporomusa ovata 2 0.7432
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7423
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7409
Glutathione S-transferase A1 P08263 GSTA1_HUMAN Homo sapiens 2 0.7407
Albumin P02768 ALBU_HUMAN Homo sapiens 2 0.7390
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7376
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 2 0.7372
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 2 0.7362
Rhodopsin P02699 OPSD_BOVIN Bos taurus 2 0.7356
Alcohol dehydrogenase 1C P00326 ADH1G_HUMAN Homo sapiens 2 0.7350
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 2 0.7343
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7328
Carbonic anhydrase 12 O43570 CAH12_HUMAN Homo sapiens 2 0.7322
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7320
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 2 0.7315
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 2 0.7311
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7308
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7287
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7277
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7273
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7253
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7251
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7246
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7243
4-chlorobenzoyl CoA ligase Q8GN86 Q8GN86_9BURK Alcaligenes sp. AL3007 2 0.7238
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7228
Trichosurin Q29147 TRIC_TRIVU Trichosurus vulpecula 2 0.7223
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7217
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7216
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7211
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 2 0.7193
Bifunctional dihydrofolate reductase-thymidylate synthase P13922 DRTS_PLAFK Plasmodium falciparum 2 0.7187
Gag-Pol polyprotein P03366 POL_HV1B1 Human immunodeficiency virus type 1 group M subtype B 3 0.7185
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7166
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 2 0.7166
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7165
Carminomycin 4-O-methyltransferase DnrK Q06528 DNRK_STRPE Streptomyces peucetius 2 0.7164
Succinate dehydrogenase flavoprotein subunit P0AC41 SDHA_ECOLI Escherichia coli 2 0.7154
Thymidine kinase P0DTH5 KITH_HHV11 Human herpesvirus 1 2 0.7149
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7148
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 2 0.7142
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7074
Gastrotropin P51161 FABP6_HUMAN Homo sapiens 2 0.7070
Albumin P02768 ALBU_HUMAN Homo sapiens 2 0.7064
Aldo-keto reductase family 1 member B1 P80276 ALDR_PIG Sus scrofa 3 0.7056
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7055
Thymidine kinase P0DTH5 KITH_HHV11 Human herpesvirus 1 2 0.7052
Trichodiene synthase P13513 TRI5_FUSSP Fusarium sporotrichioides 2 0.7046
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7045
Casein kinase II subunit alpha' P19784 CSK22_HUMAN Homo sapiens 2 0.7043
Albumin P14639 ALBU_SHEEP Ovis aries 2 0.7038
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7033
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7016
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 2 0.7015
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7014
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 2 0.7012
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7010
Gag-Pol polyprotein P04585 POL_HV1H2 Human immunodeficiency virus type 1 group M subtype B 2 0.7006
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 2 0.7000

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