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Isoparguerol

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 fba9a30b-c97d-4d1c-9752-6106aa47558f
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
IUPAC Name [5-(1-bromo-2-hydroxyethyl)-8,11-dihydroxy-1,5-dimethyl-15-tetracyclo[8.6.0.02,7.011,14]hexadec-2-enyl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H33BrO5/c1-12(25)28-17-10-21(3)14-4-6-20(2,19(23)11-24)9-13(14)16(26)8-18(21)22(27)7-5-15(17)22/h4,13,15-19,24,26-27H,5-11H2,1-3H3
InChI Key GQGQFMYAQIAQJH-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H33BrO5
Molecular Weight 457.40 g/mol
Exact Mass 456.15114 g/mol
Topological Polar Surface Area (TPSA) 87.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 2.95
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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DTXSID90330969
83115-46-2
(5-(1-bromo-2-hydroxyethyl)-8,11-dihydroxy-1,5-dimethyl-15-tetracyclo(8.6.0.02,7.011,14)hexadec-2-enyl) acetate
[5-(1-bromo-2-hydroxyethyl)-8,11-dihydroxy-1,5-dimethyl-15-tetracyclo[8.6.0.02,7.011,14]hexadec-2-enyl] acetate
RefChem:149688
DTXCID80282064
NSC341589
ISOPARGUEROL B704730K757
NSC-341589
6-(1-Bromo-2-hydroxyethyl)-2a,4-dihydroxy-6,8b-dimethyl-1,2,2a,2b,3,4,4a,5,6,7,8b,9,10,10a-tetradecahydrocyclobuta[a]phenanthren-10-yl acetate

2D Structure

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2D Structure of Isoparguerol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9928 99.28%
Caco-2 - 0.6143 61.43%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7731 77.31%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8983 89.83%
OATP1B3 inhibitior - 0.2292 22.92%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5776 57.76%
BSEP inhibitior + 0.7278 72.78%
P-glycoprotein inhibitior - 0.7739 77.39%
P-glycoprotein substrate - 0.5786 57.86%
CYP3A4 substrate + 0.7096 70.96%
CYP2C9 substrate - 0.8080 80.80%
CYP2D6 substrate - 0.8653 86.53%
CYP3A4 inhibition - 0.7666 76.66%
CYP2C9 inhibition - 0.7617 76.17%
CYP2C19 inhibition - 0.8398 83.98%
CYP2D6 inhibition - 0.9067 90.67%
CYP1A2 inhibition - 0.7397 73.97%
CYP2C8 inhibition + 0.4438 44.38%
CYP inhibitory promiscuity - 0.8765 87.65%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9146 91.46%
Carcinogenicity (trinary) Non-required 0.5928 59.28%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9739 97.39%
Skin irritation - 0.6051 60.51%
Skin corrosion - 0.9518 95.18%
Ames mutagenesis - 0.6770 67.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4112 41.12%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.6544 65.44%
skin sensitisation - 0.8477 84.77%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.8532 85.32%
Acute Oral Toxicity (c) III 0.7386 73.86%
Estrogen receptor binding + 0.7889 78.89%
Androgen receptor binding + 0.6098 60.98%
Thyroid receptor binding + 0.5644 56.44%
Glucocorticoid receptor binding + 0.8439 84.39%
Aromatase binding + 0.7230 72.30%
PPAR gamma - 0.6002 60.02%
Honey bee toxicity - 0.6959 69.59%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5045 50.45%
Fish aquatic toxicity + 0.9919 99.19%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.28% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.83% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.32% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.51% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.70% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 92.37% 90.17%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 91.57% 94.08%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.58% 94.62%
CHEMBL226 P30542 Adenosine A1 receptor 88.55% 95.93%
CHEMBL340 P08684 Cytochrome P450 3A4 88.54% 91.19%
CHEMBL2581 P07339 Cathepsin D 88.47% 98.95%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 88.40% 94.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.61% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.29% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.93% 96.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.56% 91.24%
CHEMBL2996 Q05655 Protein kinase C delta 84.45% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.31% 95.89%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 83.17% 94.97%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.73% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.37% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.33% 91.07%
CHEMBL259 P32245 Melanocortin receptor 4 82.06% 95.38%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.56% 97.28%
CHEMBL4208 P20618 Proteasome component C5 81.55% 90.00%
CHEMBL5028 O14672 ADAM10 80.09% 97.50%

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 434037
LOTUS LTS0100809
wikiData Q82095700