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Arthripenoid D

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 8d51e91a-8cb8-472e-a2ab-1c7ae94cdc8c
Taxonomy Organoheterocyclic compounds > Oxanes
IUPAC Name [(2S,3R,4R)-2-[(1S,3R,4aR,6aR,12S,12aS,12bS)-1,10,12-trihydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H44O10/c1-9-13(2)25(38-15(4)31)14(3)19-21(33)22(34)20-24(36)27-29(7,40-26(20)23(19)35)11-10-17-30(27,8)16(32)12-18(39-17)28(5,6)37/h13-14,16-18,24-25,27,32-33,36-37H,9-12H2,1-8H3/t13-,14+,16+,17-,18-,24-,25-,27+,29-,30+/m1/s1
InChI Key UQLQLAPFAFFJSY-HJKQHHPISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H44O10
Molecular Weight 564.70 g/mol
Exact Mass 564.29344760 g/mol
Topological Polar Surface Area (TPSA) 160.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 2.67
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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[(2S,3R,4R)-2-[(1S,3R,4aR,6aR,12S,12aS,12bS)-1,10,12-trihydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate
((2S,3R,4R)-2-((1S,3R,4aR,6aR,12S,12aS,12bS)-1,10,12-trihydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano(3,2-a)xanthen-9-yl)-4-methylhexan-3-yl) acetate
(2S,3R,4R)-2-((2R,4S,4AS,4BS,5S,10ar,12ar)-4,5,7-trihydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6,9-dioxo-2,3,4,4a,4b,5,6,9,10a,11,12,12a-dodecahydro-1,10-dioxatetraphen-8-yl)-4-methylhexan-3-yl acetic acid
(2S,3R,4R)-2-[(2R,4S,4AS,4BS,5S,10ar,12ar)-4,5,7-trihydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6,9-dioxo-2,3,4,4a,4b,5,6,9,10a,11,12,12a-dodecahydro-1,10-dioxatetraphen-8-yl]-4-methylhexan-3-yl acetic acid
RefChem:114307
CHEBI:219747

2D Structure

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2D Structure of Arthripenoid D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9793 97.93%
Caco-2 - 0.7948 79.48%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7930 79.30%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8471 84.71%
OATP1B3 inhibitior - 0.2656 26.56%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8479 84.79%
P-glycoprotein inhibitior + 0.6681 66.81%
P-glycoprotein substrate + 0.6406 64.06%
CYP3A4 substrate + 0.7012 70.12%
CYP2C9 substrate - 0.8019 80.19%
CYP2D6 substrate - 0.8885 88.85%
CYP3A4 inhibition + 0.5539 55.39%
CYP2C9 inhibition - 0.8530 85.30%
CYP2C19 inhibition - 0.8908 89.08%
CYP2D6 inhibition - 0.9306 93.06%
CYP1A2 inhibition - 0.9183 91.83%
CYP2C8 inhibition + 0.6308 63.08%
CYP inhibitory promiscuity - 0.8914 89.14%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5800 58.00%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9146 91.46%
Skin irritation + 0.5464 54.64%
Skin corrosion - 0.9161 91.61%
Ames mutagenesis - 0.6137 61.37%
Human Ether-a-go-go-Related Gene inhibition - 0.5155 51.55%
Micronuclear - 0.7000 70.00%
Hepatotoxicity + 0.5701 57.01%
skin sensitisation - 0.8197 81.97%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.5388 53.88%
Acute Oral Toxicity (c) III 0.5520 55.20%
Estrogen receptor binding + 0.6712 67.12%
Androgen receptor binding + 0.6758 67.58%
Thyroid receptor binding - 0.5711 57.11%
Glucocorticoid receptor binding + 0.6864 68.64%
Aromatase binding + 0.7182 71.82%
PPAR gamma + 0.6499 64.99%
Honey bee toxicity - 0.7429 74.29%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9766 97.66%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.80% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.21% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.77% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.35% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.41% 85.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 93.96% 96.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.88% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.44% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.02% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 91.53% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.85% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.36% 97.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.27% 97.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.60% 100.00%
CHEMBL1871 P10275 Androgen Receptor 87.95% 96.43%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 86.08% 90.93%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.04% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.45% 95.89%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.09% 82.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.07% 97.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.79% 82.69%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.65% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.43% 96.61%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.20% 98.75%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.98% 95.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.83% 100.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.79% 94.66%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.39% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.37% 86.33%
CHEMBL2514 O95665 Neurotensin receptor 2 81.70% 100.00%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 81.67% 95.34%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.19% 92.62%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.16% 97.47%
CHEMBL1937 Q92769 Histone deacetylase 2 81.04% 94.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.92% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.54% 96.90%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.41% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 80.36% 91.19%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.13% 97.28%

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 139591541
LOTUS LTS0168693
wikiData Q105277327