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[13-Carbamoyloxy-8,19-bis(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] acetate

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 690ccd6e-54a9-4484-ae41-b8de876df280
Taxonomy Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
IUPAC Name [13-carbamoyloxy-8,19-bis(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] acetate
SMILES (Canonical) CC1CCCCC(C2=C(C=C(C=C2O)C(C(CCCCC(C3=C(C=C(C1OC(=O)C)C=C3O)O)CCCC(Cl)Cl)C)OC(=O)N)O)CCCC(Cl)Cl
SMILES (Isomeric) CC1CCCCC(C2=C(C=C(C=C2O)C(C(CCCCC(C3=C(C=C(C1OC(=O)C)C=C3O)O)CCCC(Cl)Cl)C)OC(=O)N)O)CCCC(Cl)Cl
InChI InChI=1S/C39H55Cl4NO8/c1-22-10-4-6-12-26(15-9-17-34(42)43)36-31(48)20-28(21-32(36)49)38(52-39(44)50)23(2)11-5-7-13-25(14-8-16-33(40)41)35-29(46)18-27(19-30(35)47)37(22)51-24(3)45/h18-23,25-26,33-34,37-38,46-49H,4-17H2,1-3H3,(H2,44,50)
InChI Key XLIYEZKUQXAJCM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H55Cl4NO8
Molecular Weight 807.70 g/mol
Exact Mass 807.265228 g/mol
Topological Polar Surface Area (TPSA) 160.00 Ų
XlogP 11.70
Atomic LogP (AlogP) 11.47
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [13-Carbamoyloxy-8,19-bis(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] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9597 95.97%
Caco-2 - 0.8508 85.08%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6805 68.05%
OATP2B1 inhibitior - 0.7200 72.00%
OATP1B1 inhibitior + 0.9214 92.14%
OATP1B3 inhibitior + 0.9051 90.51%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7322 73.22%
BSEP inhibitior + 0.8262 82.62%
P-glycoprotein inhibitior + 0.7402 74.02%
P-glycoprotein substrate + 0.5194 51.94%
CYP3A4 substrate + 0.6304 63.04%
CYP2C9 substrate - 0.6054 60.54%
CYP2D6 substrate - 0.8270 82.70%
CYP3A4 inhibition - 0.6602 66.02%
CYP2C9 inhibition - 0.6956 69.56%
CYP2C19 inhibition - 0.5479 54.79%
CYP2D6 inhibition - 0.8311 83.11%
CYP1A2 inhibition - 0.5665 56.65%
CYP2C8 inhibition + 0.4461 44.61%
CYP inhibitory promiscuity - 0.5683 56.83%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.7891 78.91%
Carcinogenicity (trinary) Non-required 0.5525 55.25%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9133 91.33%
Skin irritation - 0.7994 79.94%
Skin corrosion - 0.9180 91.80%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7394 73.94%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.6037 60.37%
skin sensitisation - 0.8730 87.30%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.8472 84.72%
Acute Oral Toxicity (c) III 0.5806 58.06%
Estrogen receptor binding + 0.7835 78.35%
Androgen receptor binding + 0.7902 79.02%
Thyroid receptor binding + 0.5334 53.34%
Glucocorticoid receptor binding + 0.7231 72.31%
Aromatase binding + 0.5980 59.80%
PPAR gamma + 0.6833 68.33%
Honey bee toxicity - 0.8411 84.11%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6200 62.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.17% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.14% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 97.62% 83.82%
CHEMBL2581 P07339 Cathepsin D 95.33% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.79% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.17% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.13% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.33% 99.17%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.82% 96.21%
CHEMBL340 P08684 Cytochrome P450 3A4 87.78% 91.19%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.83% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.40% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.23% 93.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.76% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.58% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.38% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.99% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.77% 95.56%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.28% 94.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.10% 89.62%
CHEMBL5255 O00206 Toll-like receptor 4 80.96% 92.50%
CHEMBL4581 P52732 Kinesin-like protein 1 80.92% 93.18%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.51% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.13% 96.00%

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 162980863
LOTUS LTS0146136
wikiData Q105330016