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Arthripenoid A

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 fa93eebf-dc22-4664-978a-959ac4190a1d
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
IUPAC Name [(2S,3R,4R)-4-methyl-2-[(1S,2S,13R,16R,18R,20S,21S)-2,10,20-trihydroxy-18-(2-hydroxypropan-2-yl)-13,21-dimethyl-12,17-dioxa-7-thia-5-azapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3,5,8,10-tetraen-9-yl]hexan-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H45NO8S/c1-9-14(2)25(38-16(4)33)15(3)20-23(35)26-21(22-27(20)41-13-32-22)24(36)28-30(7,40-26)11-10-18-31(28,8)17(34)12-19(39-18)29(5,6)37/h13-15,17-19,24-25,28,34-37H,9-12H2,1-8H3/t14-,15+,17+,18-,19-,24-,25-,28+,30-,31+/m1/s1
InChI Key XBNTUWIGCKSSKU-WSNWQVEHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H45NO8S
Molecular Weight 591.80 g/mol
Exact Mass 591.28658857 g/mol
Topological Polar Surface Area (TPSA) 167.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 4.97
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Arthripenoid A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9439 94.39%
Caco-2 - 0.8017 80.17%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5252 52.52%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8298 82.98%
OATP1B3 inhibitior + 0.8793 87.93%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8906 89.06%
P-glycoprotein inhibitior + 0.6806 68.06%
P-glycoprotein substrate + 0.6955 69.55%
CYP3A4 substrate + 0.7144 71.44%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8362 83.62%
CYP3A4 inhibition - 0.7825 78.25%
CYP2C9 inhibition - 0.7519 75.19%
CYP2C19 inhibition - 0.5505 55.05%
CYP2D6 inhibition - 0.8871 88.71%
CYP1A2 inhibition + 0.5468 54.68%
CYP2C8 inhibition + 0.7431 74.31%
CYP inhibitory promiscuity - 0.5692 56.92%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5442 54.42%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9155 91.55%
Skin irritation - 0.7679 76.79%
Skin corrosion - 0.9263 92.63%
Ames mutagenesis - 0.5691 56.91%
Human Ether-a-go-go-Related Gene inhibition - 0.4511 45.11%
Micronuclear - 0.5800 58.00%
Hepatotoxicity - 0.5851 58.51%
skin sensitisation - 0.8339 83.39%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7640 76.40%
Acute Oral Toxicity (c) III 0.5358 53.58%
Estrogen receptor binding + 0.6541 65.41%
Androgen receptor binding + 0.6867 68.67%
Thyroid receptor binding - 0.4939 49.39%
Glucocorticoid receptor binding + 0.6982 69.82%
Aromatase binding + 0.7445 74.45%
PPAR gamma + 0.6192 61.92%
Honey bee toxicity - 0.7447 74.47%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9817 98.17%

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 98.85% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.26% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.14% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.69% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.65% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.77% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.45% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.23% 85.14%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 93.11% 89.34%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.33% 96.77%
CHEMBL3401 O75469 Pregnane X receptor 89.16% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.78% 86.33%
CHEMBL2243 O00519 Anandamide amidohydrolase 88.29% 97.53%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.24% 92.62%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.69% 95.71%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.52% 96.95%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 86.47% 92.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.12% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.96% 94.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.73% 96.90%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.96% 97.21%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.96% 96.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.93% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.77% 100.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.26% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.76% 82.69%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 83.45% 95.34%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.15% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.66% 99.17%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 82.11% 85.30%
CHEMBL3714531 Q6P988 Palmitoleoyl-protein carboxylesterase NOTUM 81.84% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.59% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.10% 100.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.79% 97.47%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.73% 95.89%

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 139591538
LOTUS LTS0046060
wikiData Q105324598