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Edulirin 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 d0440e72-4514-4681-923f-a5eac52a91ad
Taxonomy Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 5-O-methylated flavonoids
IUPAC Name N-[1-[(1R,12R,13R,14S,15S)-1,15-dihydroxy-3-methoxy-12-(4-methoxyphenyl)-14-phenyl-5,7,11-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-triene-13-carbonyl]pyrrolidin-2-yl]-3-methylbutanamide
SMILES (Canonical) CC(C)CC(=O)NC1CCCN1C(=O)C2C(C3(C(C2(OC4=CC5=C(C(=C43)OC)OCO5)C6=CC=C(C=C6)OC)O)O)C7=CC=CC=C7
SMILES (Isomeric) CC(C)CC(=O)NC1CCCN1C(=O)[C@@H]2[C@H]([C@@]3([C@@H]([C@]2(OC4=CC5=C(C(=C43)OC)OCO5)C6=CC=C(C=C6)OC)O)O)C7=CC=CC=C7
InChI InChI=1S/C36H40N2O9/c1-20(2)17-27(39)37-26-11-8-16-38(26)33(40)30-28(21-9-6-5-7-10-21)35(42)29-24(18-25-31(32(29)44-4)46-19-45-25)47-36(30,34(35)41)22-12-14-23(43-3)15-13-22/h5-7,9-10,12-15,18,20,26,28,30,34,41-42H,8,11,16-17,19H2,1-4H3,(H,37,39)/t26?,28-,30+,34+,35-,36+/m1/s1
InChI Key OGUVNAOFGVQDDN-RFUDJDMXSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H40N2O9
Molecular Weight 644.70 g/mol
Exact Mass 644.27338086 g/mol
Topological Polar Surface Area (TPSA) 136.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 3.79
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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CHEMBL508370

2D Structure

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2D Structure of Edulirin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8086 80.86%
Caco-2 - 0.8047 80.47%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.4011 40.11%
OATP2B1 inhibitior + 0.5714 57.14%
OATP1B1 inhibitior + 0.8547 85.47%
OATP1B3 inhibitior + 0.9286 92.86%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9910 99.10%
P-glycoprotein inhibitior + 0.8554 85.54%
P-glycoprotein substrate + 0.6542 65.42%
CYP3A4 substrate + 0.7135 71.35%
CYP2C9 substrate - 0.6038 60.38%
CYP2D6 substrate - 0.8214 82.14%
CYP3A4 inhibition + 0.6493 64.93%
CYP2C9 inhibition - 0.7663 76.63%
CYP2C19 inhibition - 0.6997 69.97%
CYP2D6 inhibition - 0.7637 76.37%
CYP1A2 inhibition - 0.9211 92.11%
CYP2C8 inhibition + 0.7229 72.29%
CYP inhibitory promiscuity - 0.8559 85.59%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6118 61.18%
Eye corrosion - 0.9859 98.59%
Eye irritation - 0.9388 93.88%
Skin irritation - 0.7820 78.20%
Skin corrosion - 0.9331 93.31%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8029 80.29%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.5233 52.33%
skin sensitisation - 0.8798 87.98%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7735 77.35%
Acute Oral Toxicity (c) III 0.6191 61.91%
Estrogen receptor binding + 0.7488 74.88%
Androgen receptor binding + 0.7949 79.49%
Thyroid receptor binding + 0.5748 57.48%
Glucocorticoid receptor binding + 0.7315 73.15%
Aromatase binding + 0.5622 56.22%
PPAR gamma + 0.6453 64.53%
Honey bee toxicity - 0.7963 79.63%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9365 93.65%

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 99.72% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.26% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.05% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.92% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.96% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.22% 96.77%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 93.15% 92.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.88% 96.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.97% 93.99%
CHEMBL5203 P33316 dUTP pyrophosphatase 91.73% 99.18%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.21% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.74% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.66% 97.14%
CHEMBL226 P30542 Adenosine A1 receptor 90.34% 95.93%
CHEMBL4208 P20618 Proteasome component C5 88.23% 90.00%
CHEMBL221 P23219 Cyclooxygenase-1 87.80% 90.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.11% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 86.72% 91.19%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.44% 93.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.19% 99.15%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.01% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.98% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.30% 85.14%
CHEMBL5028 O14672 ADAM10 82.81% 97.50%
CHEMBL204 P00734 Thrombin 82.48% 96.01%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.22% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.72% 89.00%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 81.17% 89.44%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.96% 86.33%
CHEMBL2535 P11166 Glucose transporter 80.01% 98.75%

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.
Aglaia edulis

Cross-Links

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PubChem 16099508
LOTUS LTS0162411
wikiData Q105191868