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[9-[6-(Carbamoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] propanoate

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 85e0f30d-8818-45ea-a525-41d5b83609e3
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides
IUPAC Name [9-[6-(carbamoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H50ClN3O15/c1-7-27(43)55-25-14-26(42)41(33-31(46)30(45)29(44)23(53-33)16-52-34(39)47)20-12-19(13-21(50-5)28(20)38)11-17(2)9-8-10-24(51-6)37(49)15-22(54-35(48)40-37)18(3)32-36(25,4)56-32/h8-10,12-13,18,22-25,29-33,44-46,49H,7,11,14-16H2,1-6H3,(H2,39,47)(H,40,48)
InChI Key YORHSEYBWHGBQM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H50ClN3O15
Molecular Weight 812.30 g/mol
Exact Mass 811.2930456 g/mol
Topological Polar Surface Area (TPSA) 258.00 Ų
XlogP -0.10
Atomic LogP (AlogP) 1.35
H-Bond Acceptor 15
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [9-[6-(Carbamoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] propanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8886 88.86%
Caco-2 - 0.8595 85.95%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Lysosomes 0.4865 48.65%
OATP2B1 inhibitior - 0.8558 85.58%
OATP1B1 inhibitior + 0.8260 82.60%
OATP1B3 inhibitior + 0.9340 93.40%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9685 96.85%
P-glycoprotein inhibitior + 0.7693 76.93%
P-glycoprotein substrate + 0.7846 78.46%
CYP3A4 substrate + 0.7431 74.31%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8538 85.38%
CYP3A4 inhibition - 0.8685 86.85%
CYP2C9 inhibition - 0.7852 78.52%
CYP2C19 inhibition - 0.7545 75.45%
CYP2D6 inhibition - 0.8688 86.88%
CYP1A2 inhibition - 0.8050 80.50%
CYP2C8 inhibition + 0.7484 74.84%
CYP inhibitory promiscuity - 0.8955 89.55%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7700 77.00%
Carcinogenicity (trinary) Non-required 0.4774 47.74%
Eye corrosion - 0.9795 97.95%
Eye irritation - 0.9153 91.53%
Skin irritation - 0.7608 76.08%
Skin corrosion - 0.9160 91.60%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3834 38.34%
Micronuclear + 0.8800 88.00%
Hepatotoxicity + 0.5513 55.13%
skin sensitisation - 0.8299 82.99%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8871 88.71%
Acute Oral Toxicity (c) III 0.5813 58.13%
Estrogen receptor binding + 0.8288 82.88%
Androgen receptor binding + 0.7088 70.88%
Thyroid receptor binding + 0.6139 61.39%
Glucocorticoid receptor binding + 0.8001 80.01%
Aromatase binding + 0.6724 67.24%
PPAR gamma + 0.8021 80.21%
Honey bee toxicity - 0.6256 62.56%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9902 99.02%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.85% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 99.42% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.94% 94.45%
CHEMBL220 P22303 Acetylcholinesterase 98.69% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.02% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.76% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.95% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.74% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.72% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.69% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.84% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.24% 94.00%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 90.71% 97.88%
CHEMBL221 P23219 Cyclooxygenase-1 89.96% 90.17%
CHEMBL1871 P10275 Androgen Receptor 88.98% 96.43%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.88% 96.21%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.87% 97.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.12% 96.95%
CHEMBL3401 O75469 Pregnane X receptor 87.05% 94.73%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.50% 96.90%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.99% 89.50%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.98% 100.00%
CHEMBL2535 P11166 Glucose transporter 81.69% 98.75%
CHEMBL4208 P20618 Proteasome component C5 81.00% 90.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.66% 94.80%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.46% 97.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.34% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.20% 89.00%

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 163083016
LOTUS LTS0157632
wikiData Q104201920