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Arthripenoid F

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 11324316-8b6c-4887-a87b-55449a73238f
Taxonomy Organoheterocyclic compounds > Pyrans
IUPAC Name [(2S,3R,4R)-2-[(1S,3R,4aR,6aR,12bS)-1-hydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6-hexahydropyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H42O8/c1-9-15(2)26(36-17(4)31)16(3)18-12-20(32)19-13-21-29(7,38-27(19)25(18)34)11-10-23-30(21,8)22(33)14-24(37-23)28(5,6)35/h12-13,15-16,22-24,26,33,35H,9-11,14H2,1-8H3/t15-,16+,22+,23-,24-,26-,29-,30+/m1/s1
InChI Key KSUMRYFWBWPHDJ-DLHADTIKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H42O8
Molecular Weight 530.60 g/mol
Exact Mass 530.28796829 g/mol
Topological Polar Surface Area (TPSA) 119.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.74
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Arthripenoid F

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 - 0.7315 73.15%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7930 79.30%
OATP2B1 inhibitior - 0.7144 71.44%
OATP1B1 inhibitior + 0.8538 85.38%
OATP1B3 inhibitior - 0.2656 26.56%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9656 96.56%
P-glycoprotein inhibitior + 0.7487 74.87%
P-glycoprotein substrate + 0.6290 62.90%
CYP3A4 substrate + 0.6914 69.14%
CYP2C9 substrate - 0.8027 80.27%
CYP2D6 substrate - 0.9006 90.06%
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 + 0.5811 58.11%
CYP inhibitory promiscuity - 0.8914 89.14%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5800 58.00%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9324 93.24%
Skin irritation + 0.5464 54.64%
Skin corrosion - 0.9161 91.61%
Ames mutagenesis - 0.6054 60.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6551 65.51%
Micronuclear - 0.7000 70.00%
Hepatotoxicity + 0.6149 61.49%
skin sensitisation - 0.8197 81.97%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.6201 62.01%
Acute Oral Toxicity (c) III 0.5520 55.20%
Estrogen receptor binding + 0.6766 67.66%
Androgen receptor binding + 0.7127 71.27%
Thyroid receptor binding - 0.5128 51.28%
Glucocorticoid receptor binding + 0.7670 76.70%
Aromatase binding + 0.6940 69.40%
PPAR gamma + 0.6414 64.14%
Honey bee toxicity - 0.7485 74.85%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5000 50.00%
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
CHEMBL2581 P07339 Cathepsin D 98.04% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.15% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.26% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.13% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.11% 96.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 93.78% 96.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.71% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.34% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.13% 99.23%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.85% 97.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.09% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.51% 95.56%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 88.73% 92.68%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.96% 93.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.89% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.03% 96.77%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.73% 95.71%
CHEMBL4588 P22894 Matrix metalloproteinase 8 86.27% 94.66%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.14% 96.38%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.91% 94.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.42% 98.75%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.47% 97.28%
CHEMBL1871 P10275 Androgen Receptor 84.22% 96.43%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.97% 82.69%
CHEMBL3401 O75469 Pregnane X receptor 83.81% 94.73%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.64% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.56% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.20% 96.90%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.99% 86.33%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.87% 93.04%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.87% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.50% 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 139591543
LOTUS LTS0178148
wikiData Q105145597