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1-[15-(2,3-Dimethoxyphenyl)pentadecan-2-yl]-2,3-dimethoxy-4-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 17735146-d7dc-4911-9d5d-9d70c931a881
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
IUPAC Name 1-[15-(2,3-dimethoxyphenyl)pentadecan-2-yl]-2,3-dimethoxy-4-pentadecylbenzene
SMILES (Canonical) CCCCCCCCCCCCCCCC1=C(C(=C(C=C1)C(C)CCCCCCCCCCCCCC2=C(C(=CC=C2)OC)OC)OC)OC
SMILES (Isomeric) CCCCCCCCCCCCCCCC1=C(C(=C(C=C1)C(C)CCCCCCCCCCCCCC2=C(C(=CC=C2)OC)OC)OC)OC
InChI InChI=1S/C46H78O4/c1-7-8-9-10-11-12-13-14-17-21-24-27-30-34-41-37-38-42(46(50-6)45(41)49-5)39(2)32-28-25-22-19-16-15-18-20-23-26-29-33-40-35-31-36-43(47-3)44(40)48-4/h31,35-39H,7-30,32-34H2,1-6H3
InChI Key GFXOSVDDOHRJGB-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]-2,3-dimethoxy-4-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 - 0.7660 76.60%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8233 82.33%
OATP2B1 inhibitior - 0.5748 57.48%
OATP1B1 inhibitior + 0.9515 95.15%
OATP1B3 inhibitior + 0.9322 93.22%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8797 87.97%
P-glycoprotein inhibitior + 0.8009 80.09%
P-glycoprotein substrate + 0.6276 62.76%
CYP3A4 substrate + 0.5628 56.28%
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 + 0.5614 56.14%
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 - 0.8824 88.24%
Skin irritation - 0.8210 82.10%
Skin corrosion - 0.8962 89.62%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8509 85.09%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.6651 66.51%
skin sensitisation - 0.8978 89.78%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity + 0.5270 52.70%
Mitochondrial toxicity - 0.9000 90.00%
Nephrotoxicity + 0.5743 57.43%
Acute Oral Toxicity (c) III 0.6471 64.71%
Estrogen receptor binding + 0.7746 77.46%
Androgen receptor binding + 0.7596 75.96%
Thyroid receptor binding - 0.5198 51.98%
Glucocorticoid receptor binding + 0.6405 64.05%
Aromatase binding + 0.5495 54.95%
PPAR gamma + 0.5649 56.49%
Honey bee toxicity - 0.9264 92.64%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.7450 74.50%
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 97.99% 92.08%
CHEMBL2581 P07339 Cathepsin D 97.07% 98.95%
CHEMBL1907 P15144 Aminopeptidase N 96.59% 93.31%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.55% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.60% 93.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.22% 96.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.74% 93.99%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.65% 86.33%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 91.02% 90.24%
CHEMBL2535 P11166 Glucose transporter 90.36% 98.75%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 90.31% 94.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.12% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.06% 91.11%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 87.20% 89.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.66% 95.56%
CHEMBL1255126 O15151 Protein Mdm4 85.48% 90.20%
CHEMBL3891 P07384 Calpain 1 85.01% 93.04%
CHEMBL240 Q12809 HERG 84.94% 89.76%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.83% 92.86%
CHEMBL3401 O75469 Pregnane X receptor 84.48% 94.73%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.38% 92.62%
CHEMBL235 P37231 Peroxisome proliferator-activated receptor gamma 83.69% 95.39%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 83.66% 97.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.55% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.10% 95.17%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 81.57% 91.81%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.83% 82.38%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 80.76% 100.00%

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 162986937
LOTUS LTS0160545
wikiData Q105007869