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13-Hydroxyprethyrsenol A

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 4c9155a0-d6fc-469e-9dcc-58310f8cd183
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2R,4R,7S)-1-[(2R,3S,6R)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-3-hydroxy-3-methyloxan-2-yl]-2,4,7-trihydroxy-4-(hydroxymethyl)-7-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H53BrO10/c1-25(2,36)21-11-14-28(6,40-21)20(34)9-15-30(38,17-32)24(35)18(33)16-23-27(5,37)12-10-22(39-23)29(7)13-8-19(31)26(3,4)41-29/h18-23,32-34,36-38H,8-17H2,1-7H3/t18-,19-,20+,21-,22-,23-,27+,28-,29+,30-/m1/s1
InChI Key GBLZVGGKEKPKSR-LXYKAEGHSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C30H53BrO10
Molecular Weight 653.60 g/mol
Exact Mass 652.28221 g/mol
Topological Polar Surface Area (TPSA) 166.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 2.29
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 11

Synonyms

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CHEMBL1806663

2D Structure

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2D Structure of 13-Hydroxyprethyrsenol A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8522 85.22%
Caco-2 - 0.7930 79.30%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7769 77.69%
OATP2B1 inhibitior - 0.5716 57.16%
OATP1B1 inhibitior + 0.8581 85.81%
OATP1B3 inhibitior + 0.9347 93.47%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.4713 47.13%
P-glycoprotein inhibitior + 0.6578 65.78%
P-glycoprotein substrate + 0.6122 61.22%
CYP3A4 substrate + 0.7022 70.22%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8147 81.47%
CYP3A4 inhibition - 0.8543 85.43%
CYP2C9 inhibition - 0.8037 80.37%
CYP2C19 inhibition - 0.8542 85.42%
CYP2D6 inhibition - 0.9121 91.21%
CYP1A2 inhibition - 0.8753 87.53%
CYP2C8 inhibition + 0.5476 54.76%
CYP inhibitory promiscuity - 0.8948 89.48%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9338 93.38%
Carcinogenicity (trinary) Non-required 0.5645 56.45%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.9288 92.88%
Skin irritation - 0.7132 71.32%
Skin corrosion - 0.9341 93.41%
Ames mutagenesis - 0.5119 51.19%
Human Ether-a-go-go-Related Gene inhibition + 0.6623 66.23%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.5601 56.01%
skin sensitisation - 0.8611 86.11%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity + 0.4584 45.84%
Acute Oral Toxicity (c) III 0.4468 44.68%
Estrogen receptor binding + 0.6598 65.98%
Androgen receptor binding + 0.6468 64.68%
Thyroid receptor binding - 0.5083 50.83%
Glucocorticoid receptor binding + 0.7112 71.12%
Aromatase binding + 0.6889 68.89%
PPAR gamma + 0.5413 54.13%
Honey bee toxicity - 0.7965 79.65%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9302 93.02%

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
CHEMBL218 P21554 Cannabinoid CB1 receptor 99.09% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.62% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.66% 96.09%
CHEMBL2094135 Q96BI3 Gamma-secretase 95.83% 98.05%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.80% 91.11%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 93.01% 92.29%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.55% 97.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 91.54% 89.05%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.75% 96.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.53% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.23% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.01% 92.88%
CHEMBL2581 P07339 Cathepsin D 86.70% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 86.57% 89.63%
CHEMBL340 P08684 Cytochrome P450 3A4 85.73% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.59% 95.89%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 85.41% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.40% 92.94%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 84.69% 92.78%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.49% 96.21%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.32% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.08% 93.56%
CHEMBL204 P00734 Thrombin 83.76% 96.01%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.54% 97.36%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.00% 95.71%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.56% 93.04%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.03% 94.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.89% 95.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.67% 96.90%
CHEMBL1871 P10275 Androgen Receptor 81.48% 96.43%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.80% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.78% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.62% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.22% 100.00%

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 53361572
LOTUS LTS0061934
wikiData Q105005941