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1-[15-(2,3-Dimethoxyphenyl)pentadecan-2-yl]-3,4-dimethoxy-2-pentadecylbenzene

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 478b5e9f-6983-44db-b0d9-0b252a9ae685
Taxonomy Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
IUPAC Name 1-[15-(2,3-dimethoxyphenyl)pentadecan-2-yl]-3,4-dimethoxy-2-pentadecylbenzene
SMILES (Canonical) CCCCCCCCCCCCCCCC1=C(C=CC(=C1OC)OC)C(C)CCCCCCCCCCCCCC2=C(C(=CC=C2)OC)OC
SMILES (Isomeric) CCCCCCCCCCCCCCCC1=C(C=CC(=C1OC)OC)C(C)CCCCCCCCCCCCCC2=C(C(=CC=C2)OC)OC
InChI InChI=1S/C46H78O4/c1-7-8-9-10-11-12-13-14-18-21-24-27-30-35-42-41(37-38-44(48-4)46(42)50-6)39(2)32-28-25-22-19-16-15-17-20-23-26-29-33-40-34-31-36-43(47-3)45(40)49-5/h31,34,36-39H,7-30,32-33,35H2,1-6H3
InChI Key LLSJMZQNUNRSMB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H78O4
Molecular Weight 695.10 g/mol
Exact Mass 694.59001097 g/mol
Topological Polar Surface Area (TPSA) 36.90 Ų
XlogP 18.70
Atomic LogP (AlogP) 14.38
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 33

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[15-(2,3-Dimethoxyphenyl)pentadecan-2-yl]-3,4-dimethoxy-2-pentadecylbenzene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9961 99.61%
Caco-2 - 0.7566 75.66%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8233 82.33%
OATP2B1 inhibitior - 0.7146 71.46%
OATP1B1 inhibitior + 0.9294 92.94%
OATP1B3 inhibitior + 0.9322 93.22%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8898 88.98%
P-glycoprotein inhibitior + 0.8031 80.31%
P-glycoprotein substrate + 0.5736 57.36%
CYP3A4 substrate + 0.5851 58.51%
CYP2C9 substrate + 0.5890 58.90%
CYP2D6 substrate + 0.4546 45.46%
CYP3A4 inhibition - 0.6550 65.50%
CYP2C9 inhibition - 0.7269 72.69%
CYP2C19 inhibition + 0.5603 56.03%
CYP2D6 inhibition - 0.8425 84.25%
CYP1A2 inhibition + 0.5103 51.03%
CYP2C8 inhibition + 0.5315 53.15%
CYP inhibitory promiscuity + 0.6206 62.06%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7543 75.43%
Carcinogenicity (trinary) Non-required 0.6250 62.50%
Eye corrosion - 0.9732 97.32%
Eye irritation - 0.8785 87.85%
Skin irritation - 0.8210 82.10%
Skin corrosion - 0.8962 89.62%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7490 74.90%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.6776 67.76%
skin sensitisation - 0.8978 89.78%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity + 0.5270 52.70%
Mitochondrial toxicity - 0.9000 90.00%
Nephrotoxicity + 0.4647 46.47%
Acute Oral Toxicity (c) III 0.6471 64.71%
Estrogen receptor binding + 0.7412 74.12%
Androgen receptor binding + 0.6720 67.20%
Thyroid receptor binding - 0.5289 52.89%
Glucocorticoid receptor binding + 0.6069 60.69%
Aromatase binding - 0.4878 48.78%
PPAR gamma + 0.5340 53.40%
Honey bee toxicity - 0.9365 93.65%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.7500 75.00%
Fish aquatic toxicity + 1.0000 100.00%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 97.95% 92.08%
CHEMBL1907 P15144 Aminopeptidase N 96.81% 93.31%
CHEMBL240 Q12809 HERG 96.48% 89.76%
CHEMBL2581 P07339 Cathepsin D 96.35% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.86% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 93.55% 93.99%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.03% 93.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.84% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.71% 86.33%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 90.42% 89.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.19% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 89.26% 94.73%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.16% 95.17%
CHEMBL2535 P11166 Glucose transporter 88.82% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.75% 95.56%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 88.34% 94.03%
CHEMBL4302 P08183 P-glycoprotein 1 87.15% 92.98%
CHEMBL1255126 O15151 Protein Mdm4 87.11% 90.20%
CHEMBL5805 Q9NR97 Toll-like receptor 8 86.04% 96.25%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.37% 97.21%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 84.83% 97.23%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 82.23% 90.24%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.89% 92.86%
CHEMBL235 P37231 Peroxisome proliferator-activated receptor gamma 81.63% 95.39%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.56% 92.62%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.37% 82.38%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 80.76% 100.00%
CHEMBL3891 P07384 Calpain 1 80.51% 93.04%
CHEMBL2885 P07451 Carbonic anhydrase III 80.29% 87.45%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Toxicodendron vernicifluum

Cross-Links

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PubChem 162909774
LOTUS LTS0052514
wikiData Q105153702