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[8-Butyl-13-carbamoyloxy-19-(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] carbamate

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 4065ec10-a4f0-445e-a9b7-d26b05a395cc
Taxonomy Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
IUPAC Name [8-butyl-13-carbamoyloxy-19-(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] carbamate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H56Cl2N2O8/c1-4-5-13-24-14-8-6-11-22(2)36(50-38(42)48)27-20-30(45)34(31(46)21-27)25(16-10-17-32(39)40)15-9-7-12-23(3)35(49-37(41)47)26-18-28(43)33(24)29(44)19-26/h18-25,32,35-36,43-46H,4-17H2,1-3H3,(H2,41,47)(H2,42,48)
InChI Key GTNWJJTZQLWLEN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H56Cl2N2O8
Molecular Weight 739.80 g/mol
Exact Mass 738.3413721 g/mol
Topological Polar Surface Area (TPSA) 186.00 Ų
XlogP 10.70
Atomic LogP (AlogP) 10.22
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [8-Butyl-13-carbamoyloxy-19-(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] carbamate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9684 96.84%
Caco-2 - 0.8405 84.05%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7100 71.00%
OATP2B1 inhibitior - 0.8600 86.00%
OATP1B1 inhibitior + 0.9116 91.16%
OATP1B3 inhibitior + 0.9087 90.87%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7572 75.72%
BSEP inhibitior + 0.8462 84.62%
P-glycoprotein inhibitior + 0.7451 74.51%
P-glycoprotein substrate + 0.5308 53.08%
CYP3A4 substrate + 0.6112 61.12%
CYP2C9 substrate - 0.7939 79.39%
CYP2D6 substrate - 0.7362 73.62%
CYP3A4 inhibition - 0.6263 62.63%
CYP2C9 inhibition - 0.6839 68.39%
CYP2C19 inhibition - 0.5424 54.24%
CYP2D6 inhibition - 0.7985 79.85%
CYP1A2 inhibition - 0.5835 58.35%
CYP2C8 inhibition + 0.5415 54.15%
CYP inhibitory promiscuity - 0.5373 53.73%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.7491 74.91%
Carcinogenicity (trinary) Non-required 0.5689 56.89%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9165 91.65%
Skin irritation - 0.8000 80.00%
Skin corrosion - 0.9144 91.44%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7676 76.76%
Micronuclear + 0.6600 66.00%
Hepatotoxicity - 0.6287 62.87%
skin sensitisation - 0.8680 86.80%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.8524 85.24%
Acute Oral Toxicity (c) III 0.5678 56.78%
Estrogen receptor binding + 0.7239 72.39%
Androgen receptor binding + 0.8002 80.02%
Thyroid receptor binding - 0.4881 48.81%
Glucocorticoid receptor binding + 0.7195 71.95%
Aromatase binding + 0.5789 57.89%
PPAR gamma + 0.6544 65.44%
Honey bee toxicity - 0.9200 92.00%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5600 56.00%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.86% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 98.63% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.43% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.85% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.68% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.19% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.59% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.56% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.37% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.96% 92.94%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.81% 96.21%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.95% 95.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.62% 82.69%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.27% 90.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.06% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 85.96% 92.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.12% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.04% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.75% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 84.69% 91.19%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 84.34% 91.81%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.01% 95.56%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.97% 89.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.66% 100.00%
CHEMBL4581 P52732 Kinesin-like protein 1 81.54% 93.18%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 80.56% 97.23%

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 162870597
LOTUS LTS0004053
wikiData Q105107373