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Arthripenoid E

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 f8a99583-9ad6-4347-bc70-e8809fdd965a
Taxonomy Organoheterocyclic compounds > Oxanes
IUPAC Name [(2S,3R,4R)-2-[(1S,3R,4aR,6aR,12S,12aS,12bS)-10-amino-1,12-dihydroxy-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) CCC(C)C(C(C)C1=C(C(=O)C2=C(C1=O)OC3(CCC4C(C3C2O)(C(CC(O4)C(C)(C)O)O)C)C)N)OC(=O)C
SMILES (Isomeric) CC[C@@H](C)[C@H]([C@@H](C)C1=C(C(=O)C2=C(C1=O)O[C@@]3(CC[C@@H]4[C@@]([C@H]3[C@@H]2O)([C@H](C[C@@H](O4)C(C)(C)O)O)C)C)N)OC(=O)C
InChI InChI=1S/C30H45NO9/c1-9-13(2)25(38-15(4)32)14(3)19-21(31)22(34)20-24(36)27-29(7,40-26(20)23(19)35)11-10-17-30(27,8)16(33)12-18(39-17)28(5,6)37/h13-14,16-18,24-25,27,33,36-37H,9-12,31H2,1-8H3/t13-,14+,16+,17-,18-,24-,25-,27+,29-,30+/m1/s1
InChI Key UWVDLSYBNGFSIM-HJKQHHPISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H45NO9
Molecular Weight 563.70 g/mol
Exact Mass 563.30943201 g/mol
Topological Polar Surface Area (TPSA) 166.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 2.07
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)-10-amino-1,12-dihydroxy-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)-10-amino-1,12-dihydroxy-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)-7-amino-4,5-dihydroxy-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)-7-amino-4,5-dihydroxy-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:114308
CHEBI:219753

2D Structure

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2D Structure of Arthripenoid E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9068 90.68%
Caco-2 - 0.8011 80.11%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5287 52.87%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8679 86.79%
OATP1B3 inhibitior + 0.9065 90.65%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8808 88.08%
P-glycoprotein inhibitior + 0.6687 66.87%
P-glycoprotein substrate + 0.6882 68.82%
CYP3A4 substrate + 0.6896 68.96%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8682 86.82%
CYP3A4 inhibition - 0.6385 63.85%
CYP2C9 inhibition - 0.8069 80.69%
CYP2C19 inhibition - 0.7971 79.71%
CYP2D6 inhibition - 0.9144 91.44%
CYP1A2 inhibition - 0.7971 79.71%
CYP2C8 inhibition + 0.5968 59.68%
CYP inhibitory promiscuity - 0.6480 64.80%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4744 47.44%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9187 91.87%
Skin irritation - 0.6793 67.93%
Skin corrosion - 0.9109 91.09%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4303 43.03%
Micronuclear + 0.6000 60.00%
Hepatotoxicity + 0.5826 58.26%
skin sensitisation - 0.8328 83.28%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.5558 55.58%
Acute Oral Toxicity (c) III 0.6083 60.83%
Estrogen receptor binding + 0.7177 71.77%
Androgen receptor binding + 0.6922 69.22%
Thyroid receptor binding - 0.5245 52.45%
Glucocorticoid receptor binding + 0.6749 67.49%
Aromatase binding + 0.6741 67.41%
PPAR gamma + 0.6852 68.52%
Honey bee toxicity - 0.7261 72.61%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9287 92.87%

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 98.40% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.17% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 96.19% 96.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.12% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.45% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.29% 91.11%
CHEMBL2581 P07339 Cathepsin D 92.32% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.90% 96.38%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.61% 97.21%
CHEMBL3401 O75469 Pregnane X receptor 90.51% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.65% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.50% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.95% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.27% 85.14%
CHEMBL1871 P10275 Androgen Receptor 87.59% 96.43%
CHEMBL226 P30542 Adenosine A1 receptor 86.45% 95.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.22% 99.23%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.84% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.62% 82.69%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.31% 95.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.04% 95.56%
CHEMBL4588 P22894 Matrix metalloproteinase 8 83.81% 94.66%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.96% 97.14%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.64% 89.50%
CHEMBL2514 O95665 Neurotensin receptor 2 82.23% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.04% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.04% 82.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.87% 93.04%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.84% 97.28%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.24% 93.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.17% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.55% 86.33%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.16% 92.78%
CHEMBL204 P00734 Thrombin 80.11% 96.01%
CHEMBL2996 Q05655 Protein kinase C delta 80.01% 97.79%

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 139591542
LOTUS LTS0223343
wikiData Q105280569