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Flexirubin

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 a90cf571-0ef4-4ba1-8669-ba37ee6a9779
Taxonomy Benzenoids > Phenol esters
IUPAC Name (2-dodecyl-3-hydroxy-5-methylphenyl) (2E,4E,6E,8E,10E,12E,14E,16E)-17-(4-hydroxy-3-methylphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoate
SMILES (Canonical) CCCCCCCCCCCCC1=C(C=C(C=C1OC(=O)C=CC=CC=CC=CC=CC=CC=CC=CC2=CC(=C(C=C2)O)C)C)O
SMILES (Isomeric) CCCCCCCCCCCCC1=C(C=C(C=C1OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C2=CC(=C(C=C2)O)C)C)O
InChI InChI=1S/C43H54O4/c1-4-5-6-7-8-9-17-20-23-26-29-39-41(45)33-36(2)34-42(39)47-43(46)30-27-24-21-18-15-13-11-10-12-14-16-19-22-25-28-38-31-32-40(44)37(3)35-38/h10-16,18-19,21-22,24-25,27-28,30-35,44-45H,4-9,17,20,23,26,29H2,1-3H3/b12-10+,13-11+,16-14+,18-15+,22-19+,24-21+,28-25+,30-27+
InChI Key GFNJWVBJKYYUIN-CMUOTRNOSA-N
Popularity 32 references in papers

Physical and Chemical Properties

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Molecular Formula C43H54O4
Molecular Weight 634.90 g/mol
Exact Mass 634.40221020 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 14.50
Atomic LogP (AlogP) 11.69
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 21

Synonyms

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Flexirubins
54363-90-5
SEG49MSH93
(2-dodecyl-3-hydroxy-5-methylphenyl) (2E,4E,6E,8E,10E,12E,14E,16E)-17-(4-hydroxy-3-methylphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoate
1241047-66-4
2,4,6,8,10,12,14,16-Heptadecaoctaenoic acid, 17-(4-hydroxy-3-methylphenyl)-, 2-dodecyl-3-hydroxy-5-methylphenyl ester, (2E,4E,6E,8E,10E,12E,14E,16E)-
2,4,6,8,10,12,14,16-Heptadecaoctaenoic acid, 17-(4-hydroxy-3-methylphenyl)-, dodecylhydroxymethylphenyl ester
UNII-SEG49MSH93
SCHEMBL13198792
CHEBI:87031
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Flexirubin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9906 99.06%
Caco-2 - 0.8231 82.31%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.8418 84.18%
OATP2B1 inhibitior + 0.5697 56.97%
OATP1B1 inhibitior + 0.8845 88.45%
OATP1B3 inhibitior + 0.8621 86.21%
MATE1 inhibitior - 0.6600 66.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9930 99.30%
P-glycoprotein inhibitior + 0.8470 84.70%
P-glycoprotein substrate - 0.7107 71.07%
CYP3A4 substrate + 0.5977 59.77%
CYP2C9 substrate - 0.5802 58.02%
CYP2D6 substrate - 0.8809 88.09%
CYP3A4 inhibition + 0.5423 54.23%
CYP2C9 inhibition + 0.5268 52.68%
CYP2C19 inhibition + 0.6583 65.83%
CYP2D6 inhibition - 0.7972 79.72%
CYP1A2 inhibition + 0.6559 65.59%
CYP2C8 inhibition + 0.8567 85.67%
CYP inhibitory promiscuity + 0.6442 64.42%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7878 78.78%
Carcinogenicity (trinary) Non-required 0.6947 69.47%
Eye corrosion - 0.9930 99.30%
Eye irritation - 0.9101 91.01%
Skin irritation - 0.7890 78.90%
Skin corrosion - 0.9123 91.23%
Ames mutagenesis - 0.7315 73.15%
Human Ether-a-go-go-Related Gene inhibition + 0.9168 91.68%
Micronuclear - 0.8500 85.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.7794 77.94%
Respiratory toxicity - 0.7444 74.44%
Reproductive toxicity - 0.5338 53.38%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.6805 68.05%
Acute Oral Toxicity (c) III 0.4495 44.95%
Estrogen receptor binding + 0.8293 82.93%
Androgen receptor binding + 0.9468 94.68%
Thyroid receptor binding + 0.5538 55.38%
Glucocorticoid receptor binding + 0.7174 71.74%
Aromatase binding - 0.5100 51.00%
PPAR gamma + 0.6959 69.59%
Honey bee toxicity - 0.9281 92.81%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.7281 72.81%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.50% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.82% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 95.60% 91.49%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.38% 99.17%
CHEMBL2581 P07339 Cathepsin D 94.26% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.98% 96.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 92.94% 96.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.09% 89.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 90.94% 91.71%
CHEMBL3401 O75469 Pregnane X receptor 90.36% 94.73%
CHEMBL3194 P02766 Transthyretin 90.07% 90.71%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.89% 94.80%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 89.45% 92.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.21% 95.56%
CHEMBL230 P35354 Cyclooxygenase-2 88.20% 89.63%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 85.72% 89.62%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.22% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.50% 90.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.95% 95.50%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.83% 95.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.02% 100.00%
CHEMBL1907 P15144 Aminopeptidase N 80.73% 93.31%

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 6450309
LOTUS LTS0262688
wikiData Q1428304