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(2R)-5-[[(2S)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-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 c016a449-46b5-4342-8061-0639faf10d4f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Vitamin E compounds > Tocotrienols
IUPAC Name (2R)-5-[[(2S)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
SMILES (Canonical) CC1=CC(=CC2=C1OC(CC2)(C)CCC=C(C)CCC=C(C)CCC=C(C)C)OC3=C(C=C(C4=C3CCC(O4)(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C)O
SMILES (Isomeric) CC1=CC(=CC2=C1O[C@@](CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)OC3=C(C=C(C4=C3CC[C@@](O4)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C)O
InChI InChI=1S/C54H78O4/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/h19-20,23-24,27-28,35-37,55H,13-18,21-22,25-26,29-34H2,1-12H3/b40-23+,41-24+,42-27+,43-28+/t53-,54+/m0/s1
InChI Key XOPGGNWDSFHYPK-CAFAFBTISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H78O4
Molecular Weight 791.20 g/mol
Exact Mass 790.59001097 g/mol
Topological Polar Surface Area (TPSA) 47.90 Ų
XlogP 17.10
Atomic LogP (AlogP) 16.37
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R)-5-[[(2S)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-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 + 0.9737 97.37%
Caco-2 - 0.8276 82.76%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7434 74.34%
OATP2B1 inhibitior - 0.5672 56.72%
OATP1B1 inhibitior + 0.8647 86.47%
OATP1B3 inhibitior + 0.8446 84.46%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7064 70.64%
BSEP inhibitior + 0.9930 99.30%
P-glycoprotein inhibitior + 0.8136 81.36%
P-glycoprotein substrate - 0.7278 72.78%
CYP3A4 substrate + 0.6710 67.10%
CYP2C9 substrate - 0.6063 60.63%
CYP2D6 substrate + 0.4492 44.92%
CYP3A4 inhibition - 0.7706 77.06%
CYP2C9 inhibition - 0.7647 76.47%
CYP2C19 inhibition - 0.5983 59.83%
CYP2D6 inhibition - 0.8739 87.39%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition + 0.6488 64.88%
CYP inhibitory promiscuity - 0.5651 56.51%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.7109 71.09%
Eye corrosion - 0.9931 99.31%
Eye irritation - 0.8970 89.70%
Skin irritation - 0.7088 70.88%
Skin corrosion - 0.9472 94.72%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7676 76.76%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.5476 54.76%
skin sensitisation - 0.8134 81.34%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.6614 66.14%
Acute Oral Toxicity (c) III 0.5413 54.13%
Estrogen receptor binding + 0.8325 83.25%
Androgen receptor binding + 0.6993 69.93%
Thyroid receptor binding + 0.5610 56.10%
Glucocorticoid receptor binding + 0.7726 77.26%
Aromatase binding + 0.6213 62.13%
PPAR gamma + 0.7047 70.47%
Honey bee toxicity - 0.7128 71.28%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.9951 99.51%

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 99.16% 91.11%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.67% 93.40%
CHEMBL3401 O75469 Pregnane X receptor 94.46% 94.73%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 92.95% 91.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.52% 94.45%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 91.07% 92.08%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.99% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.18% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.46% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.17% 86.33%
CHEMBL2581 P07339 Cathepsin D 87.54% 98.95%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 85.87% 95.52%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.97% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.69% 91.07%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 83.94% 92.68%
CHEMBL233 P35372 Mu opioid receptor 82.14% 97.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.63% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.38% 92.94%

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.
Cratoxylum cochinchinense
Iryanthera grandis

Cross-Links

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PubChem 162874014
LOTUS LTS0139524
wikiData Q105337841