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(2E,6E)-8-[(3R,4aR,10aS)-3,4a-dichloro-6,8-dihydroxy-2,2-dimethyl-5,10-dioxo-3,4-dihydrobenzo[g]chromen-10a-yl]-2,6-dimethylocta-2,6-dienal

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 6d6c5a0a-e121-4fc2-a13f-265916fed9d5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Vitamin K compounds > Menaquinones
IUPAC Name (2E,6E)-8-[(3R,4aR,10aS)-3,4a-dichloro-6,8-dihydroxy-2,2-dimethyl-5,10-dioxo-3,4-dihydrobenzo[g]chromen-10a-yl]-2,6-dimethylocta-2,6-dienal
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H28Cl2O6/c1-14(6-5-7-15(2)13-28)8-9-25-21(31)17-10-16(29)11-18(30)20(17)22(32)24(25,27)12-19(26)23(3,4)33-25/h7-8,10-11,13,19,29-30H,5-6,9,12H2,1-4H3/b14-8+,15-7+/t19-,24+,25+/m1/s1
InChI Key FPOOHFGLFKYUON-WSUVHYCQSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C25H28Cl2O6
Molecular Weight 495.40 g/mol
Exact Mass 494.1262940 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 5.26
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2E,6E)-8-[(3R,4aR,10aS)-3,4a-dichloro-6,8-dihydroxy-2,2-dimethyl-5,10-dioxo-3,4-dihydrobenzo[g]chromen-10a-yl]-2,6-dimethylocta-2,6-dienal

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9818 98.18%
Caco-2 - 0.7106 71.06%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7394 73.94%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8147 81.47%
OATP1B3 inhibitior + 0.9029 90.29%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9735 97.35%
P-glycoprotein inhibitior + 0.6488 64.88%
P-glycoprotein substrate - 0.5632 56.32%
CYP3A4 substrate + 0.6837 68.37%
CYP2C9 substrate - 0.6153 61.53%
CYP2D6 substrate - 0.8343 83.43%
CYP3A4 inhibition - 0.8037 80.37%
CYP2C9 inhibition - 0.6605 66.05%
CYP2C19 inhibition - 0.7268 72.68%
CYP2D6 inhibition - 0.8661 86.61%
CYP1A2 inhibition - 0.5617 56.17%
CYP2C8 inhibition + 0.7070 70.70%
CYP inhibitory promiscuity - 0.5647 56.47%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8649 86.49%
Carcinogenicity (trinary) Non-required 0.6573 65.73%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9320 93.20%
Skin irritation - 0.6915 69.15%
Skin corrosion - 0.9191 91.91%
Ames mutagenesis + 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3674 36.74%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.7080 70.80%
skin sensitisation - 0.7654 76.54%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.6912 69.12%
Acute Oral Toxicity (c) III 0.4493 44.93%
Estrogen receptor binding + 0.7875 78.75%
Androgen receptor binding + 0.7129 71.29%
Thyroid receptor binding + 0.6635 66.35%
Glucocorticoid receptor binding + 0.8157 81.57%
Aromatase binding + 0.7891 78.91%
PPAR gamma + 0.7277 72.77%
Honey bee toxicity - 0.6969 69.69%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6900 69.00%
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 99.67% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 96.67% 91.49%
CHEMBL2581 P07339 Cathepsin D 94.53% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.35% 96.09%
CHEMBL4208 P20618 Proteasome component C5 93.88% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.88% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.25% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.64% 86.33%
CHEMBL2039 P27338 Monoamine oxidase B 90.59% 92.51%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.39% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.50% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.45% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 89.21% 94.73%
CHEMBL3492 P49721 Proteasome Macropain subunit 88.31% 90.24%
CHEMBL1937 Q92769 Histone deacetylase 2 88.17% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.08% 95.89%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 85.88% 92.68%
CHEMBL1929 P47989 Xanthine dehydrogenase 84.99% 96.12%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.78% 89.34%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.70% 96.95%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 84.43% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.01% 92.94%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.00% 85.11%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.86% 95.50%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.05% 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 24862049
LOTUS LTS0092906
wikiData Q104999308