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Bhedazisujuqep-galasqotsa-

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 f8f6f06d-7b01-4fc1-ad16-4a5d63366df3
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name (1S,2S,5R,7E,11R,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-13-[(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-2,7,10,10-tetramethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-ene-3,9-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H57BrO14/c1-19-15-23(13-11-12-14-38)49-33(41)20(2)37(42)18-24(17-26(52-37)36(5,6)25(39)16-19)50-35-32(46-10)31(29(44-8)22(4)48-35)51-34-30(45-9)27(40)28(43-7)21(3)47-34/h11-14,16,20-24,26-32,34-35,40,42H,15,17-18H2,1-10H3/b13-11+,14-12+,19-16+/t20-,21+,22+,23+,24-,26-,27-,28+,29+,30-,31-,32-,34+,35+,37+/m1/s1
InChI Key BHEDAZISUJUQEP-GALASQOTSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C37H57BrO14
Molecular Weight 805.70 g/mol
Exact Mass 804.29317 g/mol
Topological Polar Surface Area (TPSA) 167.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 3.49
H-Bond Acceptor 14
H-Bond Donor 2
Rotatable Bonds 10

Synonyms

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Auristine A
CHEMBL5274693
DTXSID101043939
184974-84-3
(1S,2S,5R,7E,11R,13R)-5-[(1E,3E)-4-Bromobuta-1,3-dienyl]-1-hydroxy-13-[(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-2,7,10,10-tetramethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-ene-3,9-dione
InChI=1/C37H57BrO14/c1-19-15-23(13-11-12-14-38)49-33(41)20(2)37(42)18-24(17-26(52-37)36(5,6)25(39)16-19)50-35-32(46-10)31(29(44-8)22(4)48-35)51-34-30(45-9)27(40)28(43-7)21(3)47-34/h11-14,16,20-24,26-32,34-35,40,42H,15,17-18H2,1-10H3/b13-11+,14-12+,19-16+/

2D Structure

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2D Structure of Bhedazisujuqep-galasqotsa-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9736 97.36%
Caco-2 - 0.8528 85.28%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5875 58.75%
OATP2B1 inhibitior - 0.8606 86.06%
OATP1B1 inhibitior + 0.8552 85.52%
OATP1B3 inhibitior + 0.9232 92.32%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7973 79.73%
P-glycoprotein inhibitior + 0.7612 76.12%
P-glycoprotein substrate + 0.6978 69.78%
CYP3A4 substrate + 0.7277 72.77%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8894 88.94%
CYP3A4 inhibition - 0.7456 74.56%
CYP2C9 inhibition - 0.9083 90.83%
CYP2C19 inhibition - 0.8852 88.52%
CYP2D6 inhibition - 0.8919 89.19%
CYP1A2 inhibition - 0.8937 89.37%
CYP2C8 inhibition + 0.6349 63.49%
CYP inhibitory promiscuity - 0.9218 92.18%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9210 92.10%
Carcinogenicity (trinary) Danger 0.4468 44.68%
Eye corrosion - 0.9847 98.47%
Eye irritation - 0.9182 91.82%
Skin irritation - 0.6408 64.08%
Skin corrosion - 0.9284 92.84%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3960 39.60%
Micronuclear - 0.5700 57.00%
Hepatotoxicity + 0.5283 52.83%
skin sensitisation - 0.7718 77.18%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.5745 57.45%
Acute Oral Toxicity (c) I 0.3939 39.39%
Estrogen receptor binding + 0.7421 74.21%
Androgen receptor binding + 0.6678 66.78%
Thyroid receptor binding + 0.5310 53.10%
Glucocorticoid receptor binding + 0.7572 75.72%
Aromatase binding + 0.6850 68.50%
PPAR gamma + 0.7246 72.46%
Honey bee toxicity - 0.5868 58.68%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6800 68.00%
Fish aquatic toxicity + 0.9622 96.22%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.38% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.42% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.32% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.14% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.62% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.98% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.52% 99.23%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.09% 92.94%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 90.46% 86.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.33% 94.00%
CHEMBL1871 P10275 Androgen Receptor 86.77% 96.43%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.32% 97.36%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.25% 100.00%
CHEMBL1951 P21397 Monoamine oxidase A 85.08% 91.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.85% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.77% 97.09%
CHEMBL2581 P07339 Cathepsin D 82.85% 98.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.40% 97.14%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.37% 96.21%

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 10033316
LOTUS LTS0116047
wikiData Q104935906