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5-[[2,8-Dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol

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 0db70bda-310d-4f9c-8182-42a577e764de
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Vitamin E compounds > Tocopherols
IUPAC Name 5-[[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
SMILES (Canonical) CC1=CC(=CC2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)OC3=C(C=C(C4=C3CCC(O4)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O
SMILES (Isomeric) CC1=CC(=CC2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)OC3=C(C=C(C4=C3CCC(O4)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O
InChI InChI=1S/C54H90O4/c1-38(2)19-13-21-40(5)23-15-25-42(7)27-17-31-53(11)33-29-46-37-47(35-44(9)50(46)57-53)56-52-48-30-34-54(12,58-51(48)45(10)36-49(52)55)32-18-28-43(8)26-16-24-41(6)22-14-20-39(3)4/h35-43,55H,13-34H2,1-12H3
InChI Key NUBXLQNNWPGTCE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H90O4
Molecular Weight 803.30 g/mol
Exact Mass 802.68391135 g/mol
Topological Polar Surface Area (TPSA) 47.90 Ų
XlogP 19.90
Atomic LogP (AlogP) 16.85
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 26

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-[[2,8-Dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9548 95.48%
Caco-2 - 0.8313 83.13%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.7526 75.26%
OATP2B1 inhibitior - 0.8592 85.92%
OATP1B1 inhibitior + 0.9075 90.75%
OATP1B3 inhibitior + 0.8901 89.01%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9908 99.08%
P-glycoprotein inhibitior + 0.7653 76.53%
P-glycoprotein substrate - 0.6097 60.97%
CYP3A4 substrate + 0.6556 65.56%
CYP2C9 substrate - 0.5963 59.63%
CYP2D6 substrate + 0.4775 47.75%
CYP3A4 inhibition - 0.8767 87.67%
CYP2C9 inhibition - 0.8780 87.80%
CYP2C19 inhibition - 0.8262 82.62%
CYP2D6 inhibition - 0.9259 92.59%
CYP1A2 inhibition - 0.6681 66.81%
CYP2C8 inhibition + 0.5803 58.03%
CYP inhibitory promiscuity - 0.8286 82.86%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.7174 71.74%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.8960 89.60%
Skin irritation - 0.7533 75.33%
Skin corrosion - 0.9468 94.68%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6840 68.40%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.5941 59.41%
skin sensitisation - 0.8889 88.89%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.8859 88.59%
Acute Oral Toxicity (c) III 0.5916 59.16%
Estrogen receptor binding + 0.8406 84.06%
Androgen receptor binding + 0.7485 74.85%
Thyroid receptor binding + 0.5336 53.36%
Glucocorticoid receptor binding + 0.7083 70.83%
Aromatase binding + 0.6888 68.88%
PPAR gamma + 0.6478 64.78%
Honey bee toxicity - 0.8222 82.22%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9847 98.47%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.82% 91.11%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 96.11% 93.40%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 95.85% 99.15%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.92% 94.45%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 91.89% 91.79%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.88% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 91.48% 94.73%
CHEMBL2581 P07339 Cathepsin D 90.44% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.97% 95.56%
CHEMBL3902 P09211 Glutathione S-transferase Pi 89.87% 93.81%
CHEMBL4581 P52732 Kinesin-like protein 1 89.00% 93.18%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.97% 93.56%
CHEMBL1907 P15144 Aminopeptidase N 88.96% 93.31%
CHEMBL236 P41143 Delta opioid receptor 88.26% 99.35%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.86% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.64% 95.89%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 85.50% 95.34%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.23% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.21% 86.33%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.42% 96.38%
CHEMBL1951 P21397 Monoamine oxidase A 84.04% 91.49%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.53% 91.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.34% 95.89%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 80.22% 96.25%

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.
Iryanthera grandis

Cross-Links

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PubChem 13343561
LOTUS LTS0233030
wikiData Q104180018