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3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]pent-2-enyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-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 0a6e3ee6-e5a8-4b2c-b41f-a5d4e6ba6d30
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > O-benzoquinones
IUPAC Name 3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]pent-2-enyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione
SMILES (Canonical) CC1CCCC(C1=C)(C)CCC=CCC2=C(C(=CC(=O)C2=O)NCCC(C)C)O
SMILES (Isomeric) C[C@@H]1CCC[C@](C1=C)(C)CC/C=C/CC2=C(C(=CC(=O)C2=O)NCCC(C)C)O
InChI InChI=1S/C25H37NO3/c1-17(2)12-15-26-21-16-22(27)24(29)20(23(21)28)11-7-6-8-13-25(5)14-9-10-18(3)19(25)4/h6-7,16-18,26,28H,4,8-15H2,1-3,5H3/b7-6+/t18-,25+/m1/s1
InChI Key WLUYFRZIVWTOGA-GCLMWDDLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H37NO3
Molecular Weight 399.60 g/mol
Exact Mass 399.27734404 g/mol
Topological Polar Surface Area (TPSA) 66.40 Ų
XlogP 5.90
Atomic LogP (AlogP) 5.58
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]pent-2-enyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9431 94.31%
Caco-2 - 0.6679 66.79%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.7466 74.66%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8404 84.04%
OATP1B3 inhibitior + 0.9268 92.68%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7541 75.41%
BSEP inhibitior + 0.8018 80.18%
P-glycoprotein inhibitior + 0.5778 57.78%
P-glycoprotein substrate + 0.6343 63.43%
CYP3A4 substrate + 0.6704 67.04%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8548 85.48%
CYP3A4 inhibition - 0.8553 85.53%
CYP2C9 inhibition - 0.7749 77.49%
CYP2C19 inhibition - 0.7795 77.95%
CYP2D6 inhibition - 0.8436 84.36%
CYP1A2 inhibition - 0.7899 78.99%
CYP2C8 inhibition - 0.7273 72.73%
CYP inhibitory promiscuity - 0.8653 86.53%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6143 61.43%
Eye corrosion - 0.9838 98.38%
Eye irritation - 0.9389 93.89%
Skin irritation - 0.7093 70.93%
Skin corrosion - 0.9198 91.98%
Ames mutagenesis - 0.6154 61.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.5601 56.01%
skin sensitisation - 0.7693 76.93%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7471 74.71%
Acute Oral Toxicity (c) III 0.6477 64.77%
Estrogen receptor binding - 0.4903 49.03%
Androgen receptor binding + 0.7281 72.81%
Thyroid receptor binding + 0.7203 72.03%
Glucocorticoid receptor binding + 0.7079 70.79%
Aromatase binding + 0.5619 56.19%
PPAR gamma + 0.6258 62.58%
Honey bee toxicity - 0.7733 77.33%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9856 98.56%

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 97.78% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.66% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.99% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.68% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 93.68% 94.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.81% 90.08%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.03% 96.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.83% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.52% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 89.48% 90.17%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.37% 91.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.98% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.14% 99.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.98% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.07% 98.05%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.01% 96.90%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.49% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.44% 85.14%
CHEMBL332 P03956 Matrix metalloproteinase-1 83.28% 94.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.92% 92.94%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.62% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.13% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.51% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.23% 89.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.88% 89.34%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.49% 94.33%
CHEMBL2514 O95665 Neurotensin receptor 2 80.12% 100.00%

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 101634847
LOTUS LTS0040610
wikiData Q105308240