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3-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-4-hydroxy-2-(hydroxymethyl)-7-methoxy-3-methyl-2H-benzo[g][1]benzofuran-6,9-dione

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 25ac6302-b0df-4827-8de4-050e208241bd
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 3-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-4-hydroxy-2-(hydroxymethyl)-7-methoxy-3-methyl-2H-benzo[g][1]benzofuran-6,9-dione
SMILES (Canonical) CC1(CCCC(=C)C1CCC2(C(OC3=C4C(=CC(=C32)O)C(=O)C(=CC4=O)OC)CO)C)C
SMILES (Isomeric) CC1(CCCC(=C)C1CCC2(C(OC3=C4C(=CC(=C32)O)C(=O)C(=CC4=O)OC)CO)C)C
InChI InChI=1S/C26H32O6/c1-14-7-6-9-25(2,3)16(14)8-10-26(4)20(13-27)32-24-21-15(11-18(29)22(24)26)23(30)19(31-5)12-17(21)28/h11-12,16,20,27,29H,1,6-10,13H2,2-5H3
InChI Key FOTKGFOGIIZYTA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H32O6
Molecular Weight 440.50 g/mol
Exact Mass 440.21988874 g/mol
Topological Polar Surface Area (TPSA) 93.10 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.48
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-4-hydroxy-2-(hydroxymethyl)-7-methoxy-3-methyl-2H-benzo[g][1]benzofuran-6,9-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9860 98.60%
Caco-2 - 0.5807 58.07%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.8337 83.37%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8088 80.88%
OATP1B3 inhibitior + 0.8991 89.91%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.8421 84.21%
P-glycoprotein inhibitior + 0.6499 64.99%
P-glycoprotein substrate - 0.5176 51.76%
CYP3A4 substrate + 0.6719 67.19%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8191 81.91%
CYP3A4 inhibition + 0.5649 56.49%
CYP2C9 inhibition - 0.6278 62.78%
CYP2C19 inhibition - 0.6249 62.49%
CYP2D6 inhibition - 0.9069 90.69%
CYP1A2 inhibition + 0.6285 62.85%
CYP2C8 inhibition + 0.7194 71.94%
CYP inhibitory promiscuity - 0.5470 54.70%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6145 61.45%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.8868 88.68%
Skin irritation - 0.6949 69.49%
Skin corrosion - 0.9447 94.47%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7336 73.36%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.5487 54.87%
skin sensitisation - 0.8495 84.95%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.5925 59.25%
Acute Oral Toxicity (c) III 0.4655 46.55%
Estrogen receptor binding + 0.7360 73.60%
Androgen receptor binding + 0.5780 57.80%
Thyroid receptor binding + 0.5231 52.31%
Glucocorticoid receptor binding + 0.7921 79.21%
Aromatase binding + 0.7412 74.12%
PPAR gamma + 0.6726 67.26%
Honey bee toxicity - 0.7070 70.70%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9964 99.64%

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 99.28% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.49% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.05% 86.33%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.38% 93.99%
CHEMBL1937 Q92769 Histone deacetylase 2 94.08% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.02% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.45% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.50% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.94% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.49% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.46% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.28% 92.94%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.73% 91.07%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.19% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.18% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.00% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.21% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.09% 95.89%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.13% 93.40%
CHEMBL226 P30542 Adenosine A1 receptor 85.87% 95.93%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 85.46% 96.00%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 84.54% 94.03%
CHEMBL230 P35354 Cyclooxygenase-2 83.94% 89.63%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.90% 91.03%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.40% 99.18%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.22% 85.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.89% 96.38%
CHEMBL2535 P11166 Glucose transporter 80.53% 98.75%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163000999
LOTUS LTS0044565
wikiData Q104166636