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Arthripenoid B

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 2ded18a2-47da-46eb-861b-69893932d740
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
IUPAC Name [(2S,3R,4R)-2-[(1S,3R,4aR,6aR,12S,12aS,12bS)-1,8,11,12-tetrahydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-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/C30H46O9/c1-9-14(2)25(37-16(4)31)15(3)17-12-18(32)22-24(35)27-29(7,39-26(22)23(17)34)11-10-20-30(27,8)19(33)13-21(38-20)28(5,6)36/h12,14-15,19-21,24-25,27,32-36H,9-11,13H2,1-8H3/t14-,15+,19+,20-,21-,24-,25-,27+,29-,30+/m1/s1
InChI Key GCSXMSVUGMLMMY-YWXLCRCFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H46O9
Molecular Weight 550.70 g/mol
Exact Mass 550.31418304 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 4.07
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Arthripenoid B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9456 94.56%
Caco-2 - 0.7833 78.33%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6814 68.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8447 84.47%
OATP1B3 inhibitior - 0.2567 25.67%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.8927 89.27%
P-glycoprotein inhibitior + 0.6247 62.47%
P-glycoprotein substrate + 0.6766 67.66%
CYP3A4 substrate + 0.6997 69.97%
CYP2C9 substrate - 0.6048 60.48%
CYP2D6 substrate - 0.7743 77.43%
CYP3A4 inhibition - 0.7688 76.88%
CYP2C9 inhibition - 0.8432 84.32%
CYP2C19 inhibition - 0.8652 86.52%
CYP2D6 inhibition - 0.9239 92.39%
CYP1A2 inhibition - 0.6638 66.38%
CYP2C8 inhibition + 0.6891 68.91%
CYP inhibitory promiscuity - 0.8724 87.24%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6901 69.01%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9186 91.86%
Skin irritation - 0.6853 68.53%
Skin corrosion - 0.9250 92.50%
Ames mutagenesis - 0.5754 57.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7064 70.64%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.6476 64.76%
skin sensitisation - 0.8704 87.04%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.8280 82.80%
Acute Oral Toxicity (c) III 0.5160 51.60%
Estrogen receptor binding + 0.6621 66.21%
Androgen receptor binding + 0.7002 70.02%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7037 70.37%
Aromatase binding + 0.7202 72.02%
PPAR gamma + 0.6140 61.40%
Honey bee toxicity - 0.7499 74.99%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9708 97.08%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.41% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.07% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.61% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.43% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.31% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.26% 89.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 94.26% 96.95%
CHEMBL4040 P28482 MAP kinase ERK2 92.51% 83.82%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.04% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.37% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.29% 97.09%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 88.85% 95.71%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.61% 96.77%
CHEMBL236 P41143 Delta opioid receptor 88.31% 99.35%
CHEMBL3401 O75469 Pregnane X receptor 87.96% 94.73%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.81% 97.21%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.62% 92.62%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.27% 89.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.68% 82.69%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.52% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.20% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.02% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.00% 85.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.31% 100.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.21% 97.28%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.10% 93.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.40% 94.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.66% 97.14%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.19% 93.04%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.07% 100.00%

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 139591539
LOTUS LTS0067512
wikiData Q105006455