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[8-(4-Bromobutyl)-19-butyl-10,13,21,24,26-pentahydroxy-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 ea9e1f9a-a148-4276-b74a-e9cee67dcdde
Taxonomy Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
IUPAC Name [8-(4-bromobutyl)-19-butyl-10,13,21,24,26-pentahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] carbamate
SMILES (Canonical) CCCCC1CCCCC(C(C2=CC(=C(C(CCCCC(C(C3=CC(=C1C(=C3)O)O)OC(=O)N)C)CCCCBr)C(=C2)O)O)O)C
SMILES (Isomeric) CCCCC1CCCCC(C(C2=CC(=C(C(CCCCC(C(C3=CC(=C1C(=C3)O)O)OC(=O)N)C)CCCCBr)C(=C2)O)O)O)C
InChI InChI=1S/C37H56BrNO7/c1-4-5-14-25-15-8-6-12-23(2)35(44)27-19-29(40)34(30(41)20-27)26(17-10-11-18-38)16-9-7-13-24(3)36(46-37(39)45)28-21-31(42)33(25)32(43)22-28/h19-26,35-36,40-44H,4-18H2,1-3H3,(H2,39,45)
InChI Key ABRCNJSDUYUPRX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H56BrNO7
Molecular Weight 706.70 g/mol
Exact Mass 705.32402 g/mol
Topological Polar Surface Area (TPSA) 154.00 Ų
XlogP 10.10
Atomic LogP (AlogP) 9.71
H-Bond Acceptor 7
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [8-(4-Bromobutyl)-19-butyl-10,13,21,24,26-pentahydroxy-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 + 0.9824 98.24%
Caco-2 - 0.8278 82.78%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6648 66.48%
OATP2B1 inhibitior - 0.8606 86.06%
OATP1B1 inhibitior + 0.8913 89.13%
OATP1B3 inhibitior + 0.9174 91.74%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.6436 64.36%
P-glycoprotein inhibitior + 0.6833 68.33%
P-glycoprotein substrate + 0.5587 55.87%
CYP3A4 substrate + 0.6050 60.50%
CYP2C9 substrate + 0.5954 59.54%
CYP2D6 substrate - 0.7204 72.04%
CYP3A4 inhibition + 0.5638 56.38%
CYP2C9 inhibition - 0.6478 64.78%
CYP2C19 inhibition + 0.5259 52.59%
CYP2D6 inhibition - 0.7729 77.29%
CYP1A2 inhibition + 0.6142 61.42%
CYP2C8 inhibition + 0.6960 69.60%
CYP inhibitory promiscuity - 0.5275 52.75%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.8234 82.34%
Carcinogenicity (trinary) Non-required 0.5884 58.84%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9329 93.29%
Skin irritation - 0.8049 80.49%
Skin corrosion - 0.9368 93.68%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6904 69.04%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.5840 58.40%
skin sensitisation - 0.8639 86.39%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.8983 89.83%
Acute Oral Toxicity (c) III 0.5730 57.30%
Estrogen receptor binding + 0.7128 71.28%
Androgen receptor binding + 0.7878 78.78%
Thyroid receptor binding - 0.5284 52.84%
Glucocorticoid receptor binding + 0.6656 66.56%
Aromatase binding - 0.4828 48.28%
PPAR gamma + 0.5413 54.13%
Honey bee toxicity - 0.9282 92.82%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5800 58.00%
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 98.16% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.15% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.56% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 96.34% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.70% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.20% 96.21%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.43% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.10% 97.25%
CHEMBL4040 P28482 MAP kinase ERK2 90.50% 83.82%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.64% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 87.24% 92.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.47% 96.95%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.38% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.21% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 85.06% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.69% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.98% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 83.91% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.80% 93.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.05% 100.00%
CHEMBL2535 P11166 Glucose transporter 80.88% 98.75%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.14% 89.62%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.07% 90.24%

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 162958642
LOTUS LTS0258146
wikiData Q105091178