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Drechmerin 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 23a033dd-aa27-4299-8a4c-8bf3114b7be3
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name (1R)-1-[(1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-16-hydroxy-1,2,24,24-tetramethyl-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9-tetraen-22-yl]-2-methylpropane-1,2-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H43NO7/c1-27(2,35)23(34)26-38-21-24(28(3,4)40-26)37-20-12-13-29(5)30(6)16(11-14-31(29,36)32(20)25(21)39-32)15-18-17-9-7-8-10-19(17)33-22(18)30/h7-10,16,20-21,23-26,33-36H,11-15H2,1-6H3/t16-,20-,21+,23-,24-,25+,26-,29+,30+,31-,32-/m0/s1
InChI Key NPOBYPOTVIAKCY-CJBOXUOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H43NO7
Molecular Weight 553.70 g/mol
Exact Mass 553.30395271 g/mol
Topological Polar Surface Area (TPSA) 117.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 3.48
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Drechmerin E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9293 92.93%
Caco-2 - 0.7946 79.46%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.3931 39.31%
OATP2B1 inhibitior - 0.7210 72.10%
OATP1B1 inhibitior + 0.8530 85.30%
OATP1B3 inhibitior + 0.8960 89.60%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7571 75.71%
BSEP inhibitior + 0.9777 97.77%
P-glycoprotein inhibitior + 0.6388 63.88%
P-glycoprotein substrate + 0.6876 68.76%
CYP3A4 substrate + 0.7170 71.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7938 79.38%
CYP3A4 inhibition - 0.8646 86.46%
CYP2C9 inhibition - 0.8835 88.35%
CYP2C19 inhibition - 0.8444 84.44%
CYP2D6 inhibition - 0.9224 92.24%
CYP1A2 inhibition - 0.6299 62.99%
CYP2C8 inhibition + 0.7290 72.90%
CYP inhibitory promiscuity - 0.9347 93.47%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5662 56.62%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9314 93.14%
Skin irritation - 0.7422 74.22%
Skin corrosion - 0.9202 92.02%
Ames mutagenesis - 0.5470 54.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4205 42.05%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.7341 73.41%
skin sensitisation - 0.8234 82.34%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6319 63.19%
Acute Oral Toxicity (c) III 0.6058 60.58%
Estrogen receptor binding + 0.7715 77.15%
Androgen receptor binding + 0.7479 74.79%
Thyroid receptor binding + 0.6403 64.03%
Glucocorticoid receptor binding + 0.6896 68.96%
Aromatase binding + 0.7668 76.68%
PPAR gamma + 0.7459 74.59%
Honey bee toxicity - 0.7975 79.75%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9537 95.37%

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
CHEMBL1951 P21397 Monoamine oxidase A 98.30% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.76% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.25% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.86% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.07% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.33% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.96% 94.45%
CHEMBL2581 P07339 Cathepsin D 90.55% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.71% 85.14%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 89.65% 94.23%
CHEMBL3310 Q96DB2 Histone deacetylase 11 89.09% 88.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.61% 94.62%
CHEMBL213 P08588 Beta-1 adrenergic receptor 88.16% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.04% 97.09%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 87.39% 97.31%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.80% 97.14%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 86.65% 85.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.49% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.17% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.15% 100.00%
CHEMBL1914 P06276 Butyrylcholinesterase 86.13% 95.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.54% 93.04%
CHEMBL3920 Q04759 Protein kinase C theta 85.22% 97.69%
CHEMBL4302 P08183 P-glycoprotein 1 84.40% 92.98%
CHEMBL1902 P62942 FK506-binding protein 1A 83.60% 97.05%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.31% 85.31%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.13% 92.62%
CHEMBL5028 O14672 ADAM10 82.54% 97.50%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.06% 93.99%
CHEMBL2535 P11166 Glucose transporter 81.70% 98.75%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.62% 100.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.53% 97.50%
CHEMBL233 P35372 Mu opioid receptor 81.52% 97.93%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.78% 95.00%
CHEMBL3401 O75469 Pregnane X receptor 80.20% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.11% 94.00%

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 139590919
LOTUS LTS0234602
wikiData Q105183240