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(4R,5S,6E,10S)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-2,6-diene-4,5,10-triol

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 7857a8e8-dc6f-4e9d-870a-4470805fc0f1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Vitamin E compounds
IUPAC Name (4R,5S,6E,10S)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-2,6-diene-4,5,10-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H42O5/c1-18(2)15-23(29)24(30)19(3)9-7-11-26(5,31)12-8-13-27(6)14-10-21-17-22(28)16-20(4)25(21)32-27/h9,15-17,23-24,28-31H,7-8,10-14H2,1-6H3/b19-9+/t23-,24+,26-,27-/m1/s1
InChI Key ZUHZHXVTHRHJPN-NHZGNOIXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H42O5
Molecular Weight 446.60 g/mol
Exact Mass 446.30322444 g/mol
Topological Polar Surface Area (TPSA) 90.20 Ų
XlogP 5.10
Atomic LogP (AlogP) 5.12
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4R,5S,6E,10S)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-2,6-diene-4,5,10-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9824 98.24%
Caco-2 - 0.6622 66.22%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7190 71.90%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8400 84.00%
OATP1B3 inhibitior + 0.9346 93.46%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7181 71.81%
P-glycoprotein inhibitior + 0.6304 63.04%
P-glycoprotein substrate + 0.5360 53.60%
CYP3A4 substrate + 0.6866 68.66%
CYP2C9 substrate - 0.5906 59.06%
CYP2D6 substrate + 0.3959 39.59%
CYP3A4 inhibition - 0.7371 73.71%
CYP2C9 inhibition - 0.8020 80.20%
CYP2C19 inhibition - 0.5765 57.65%
CYP2D6 inhibition - 0.8613 86.13%
CYP1A2 inhibition - 0.5712 57.12%
CYP2C8 inhibition + 0.7783 77.83%
CYP inhibitory promiscuity - 0.8050 80.50%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.7275 72.75%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9365 93.65%
Skin irritation - 0.6832 68.32%
Skin corrosion - 0.9376 93.76%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7748 77.48%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.6601 66.01%
skin sensitisation - 0.7183 71.83%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.8756 87.56%
Acute Oral Toxicity (c) III 0.5737 57.37%
Estrogen receptor binding + 0.7717 77.17%
Androgen receptor binding + 0.6243 62.43%
Thyroid receptor binding + 0.6685 66.85%
Glucocorticoid receptor binding + 0.6766 67.66%
Aromatase binding + 0.7388 73.88%
PPAR gamma + 0.7199 71.99%
Honey bee toxicity - 0.8030 80.30%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9862 98.62%

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 99.65% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 96.44% 94.73%
CHEMBL2581 P07339 Cathepsin D 95.47% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.11% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.48% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.40% 94.45%
CHEMBL4581 P52732 Kinesin-like protein 1 89.94% 93.18%
CHEMBL233 P35372 Mu opioid receptor 88.40% 97.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.39% 95.56%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 86.51% 90.93%
CHEMBL1937 Q92769 Histone deacetylase 2 86.49% 94.75%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.43% 98.75%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 86.25% 85.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.16% 89.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.50% 100.00%
CHEMBL236 P41143 Delta opioid receptor 85.06% 99.35%
CHEMBL242 Q92731 Estrogen receptor beta 84.51% 98.35%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.07% 95.89%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 83.99% 91.79%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 83.64% 95.52%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.28% 90.24%
CHEMBL5555 O00767 Acyl-CoA desaturase 81.08% 97.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.70% 93.56%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 80.24% 95.34%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.12% 93.40%

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.
There are no matching plants.

Cross-Links

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PubChem 163190453
LOTUS LTS0000782
wikiData Q105383674