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[(2R,3S,8S,13R,14S,19S)-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] 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 4959e6fa-bacd-4da3-80d9-6fbdba7507f9
Taxonomy Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
IUPAC Name [(2R,3S,8S,13R,14S,19S)-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] carbamate
SMILES (Canonical) CC1CCCCC(C2=C(C=C(C=C2O)C(C(CCCCC(C3=C(C=C(C1OC(=O)N)C=C3O)O)CCCC(Cl)Cl)C)OC(=O)N)O)CCCC(Cl)Cl
SMILES (Isomeric) C[C@H]1CCCC[C@H](C2=C(C=C(C=C2O)[C@@H]([C@H](CCCC[C@H](C3=C(C=C([C@@H]1OC(=O)N)C=C3O)O)CCCC(Cl)Cl)C)OC(=O)N)O)CCCC(Cl)Cl
InChI InChI=1S/C38H54Cl4N2O8/c1-21-9-3-5-11-23(13-7-15-31(39)40)34-29(47)19-26(20-30(34)48)36(52-38(44)50)22(2)10-4-6-12-24(14-8-16-32(41)42)33-27(45)17-25(18-28(33)46)35(21)51-37(43)49/h17-24,31-32,35-36,45-48H,3-16H2,1-2H3,(H2,43,49)(H2,44,50)/t21-,22-,23-,24-,35+,36+/m0/s1
InChI Key KQQDTKLGLAIGOF-OGPPRHBJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H54Cl4N2O8
Molecular Weight 808.60 g/mol
Exact Mass 808.260477 g/mol
Topological Polar Surface Area (TPSA) 186.00 Ų
XlogP 11.10
Atomic LogP (AlogP) 11.00
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,8S,13R,14S,19S)-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] carbamate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9501 95.01%
Caco-2 - 0.8508 85.08%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7458 74.58%
OATP2B1 inhibitior - 0.8598 85.98%
OATP1B1 inhibitior + 0.9327 93.27%
OATP1B3 inhibitior + 0.9188 91.88%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7822 78.22%
BSEP inhibitior + 0.7538 75.38%
P-glycoprotein inhibitior + 0.7365 73.65%
P-glycoprotein substrate - 0.5697 56.97%
CYP3A4 substrate + 0.6031 60.31%
CYP2C9 substrate - 0.7939 79.39%
CYP2D6 substrate - 0.7362 73.62%
CYP3A4 inhibition - 0.6673 66.73%
CYP2C9 inhibition - 0.7229 72.29%
CYP2C19 inhibition - 0.5654 56.54%
CYP2D6 inhibition - 0.8109 81.09%
CYP1A2 inhibition - 0.6044 60.44%
CYP2C8 inhibition - 0.6018 60.18%
CYP inhibitory promiscuity - 0.5535 55.35%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.7591 75.91%
Carcinogenicity (trinary) Non-required 0.5566 55.66%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9091 90.91%
Skin irritation - 0.7969 79.69%
Skin corrosion - 0.9136 91.36%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7065 70.65%
Micronuclear + 0.6900 69.00%
Hepatotoxicity - 0.6162 61.62%
skin sensitisation - 0.8702 87.02%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.8859 88.59%
Acute Oral Toxicity (c) III 0.6054 60.54%
Estrogen receptor binding + 0.7454 74.54%
Androgen receptor binding + 0.7850 78.50%
Thyroid receptor binding + 0.5357 53.57%
Glucocorticoid receptor binding + 0.6817 68.17%
Aromatase binding + 0.6000 60.00%
PPAR gamma + 0.6715 67.15%
Honey bee toxicity - 0.8898 88.98%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5900 59.00%
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%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.80% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 98.70% 83.82%
CHEMBL2581 P07339 Cathepsin D 93.75% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.14% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.28% 96.21%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.15% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.27% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.29% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.49% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.02% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 85.62% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.93% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.93% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.82% 95.50%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.41% 89.62%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.01% 82.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.95% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 82.65% 92.50%
CHEMBL4581 P52732 Kinesin-like protein 1 82.55% 93.18%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.03% 97.25%

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 162935556
LOTUS LTS0158144
wikiData Q105144696