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Hypoepistephanine

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 9d9b98cf-a894-4ee9-b6bb-c6b3f3116768
Taxonomy Lignans, neolignans and related compounds
IUPAC Name 20,21,25-trimethoxy-30-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),14,18,20,22(33),24,26,31-tridecaen-6-ol
SMILES (Canonical) CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)O)OC5=CC=C(CC6=NCCC7=CC(=C(C(=C76)O3)OC)OC)C=C5)OC
SMILES (Isomeric) CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)O)OC5=CC=C(CC6=NCCC7=CC(=C(C(=C76)O3)OC)OC)C=C5)OC
InChI InChI=1S/C36H36N2O6/c1-38-14-12-23-18-31(40-2)32-20-26(23)28(38)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-27-34-24(11-13-37-27)19-33(41-3)35(42-4)36(34)44-32/h5-10,17-20,28,39H,11-16H2,1-4H3
InChI Key FKHCVUFZOFEROS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H36N2O6
Molecular Weight 592.70 g/mol
Exact Mass 592.25733687 g/mol
Topological Polar Surface Area (TPSA) 82.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 6.68
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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NSC135070
CHEMBL502779

2D Structure

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2D Structure of Hypoepistephanine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7901 79.01%
Caco-2 - 0.5661 56.61%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.4703 47.03%
OATP2B1 inhibitior - 0.7149 71.49%
OATP1B1 inhibitior + 0.9146 91.46%
OATP1B3 inhibitior + 0.9403 94.03%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9945 99.45%
P-glycoprotein inhibitior + 0.9566 95.66%
P-glycoprotein substrate + 0.6811 68.11%
CYP3A4 substrate + 0.7153 71.53%
CYP2C9 substrate - 0.6166 61.66%
CYP2D6 substrate + 0.4532 45.32%
CYP3A4 inhibition - 0.6487 64.87%
CYP2C9 inhibition - 0.9224 92.24%
CYP2C19 inhibition - 0.8854 88.54%
CYP2D6 inhibition - 0.8767 87.67%
CYP1A2 inhibition - 0.9002 90.02%
CYP2C8 inhibition + 0.6780 67.80%
CYP inhibitory promiscuity - 0.9777 97.77%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6411 64.11%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9501 95.01%
Skin irritation - 0.7673 76.73%
Skin corrosion - 0.9422 94.22%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8656 86.56%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.8702 87.02%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.7282 72.82%
Acute Oral Toxicity (c) III 0.7326 73.26%
Estrogen receptor binding + 0.8690 86.90%
Androgen receptor binding + 0.6585 65.85%
Thyroid receptor binding + 0.7238 72.38%
Glucocorticoid receptor binding + 0.8822 88.22%
Aromatase binding + 0.6836 68.36%
PPAR gamma + 0.7018 70.18%
Honey bee toxicity - 0.7713 77.13%
Biodegradation - 1.0000 100.00%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.8151 81.51%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.39% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.84% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.83% 85.14%
CHEMBL261 P00915 Carbonic anhydrase I 93.24% 96.76%
CHEMBL3192 Q9BY41 Histone deacetylase 8 92.32% 93.99%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.30% 95.89%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.24% 93.40%
CHEMBL2056 P21728 Dopamine D1 receptor 90.48% 91.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.19% 95.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 90.14% 82.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.73% 94.45%
CHEMBL217 P14416 Dopamine D2 receptor 89.67% 95.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.65% 99.17%
CHEMBL2581 P07339 Cathepsin D 89.58% 98.95%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 88.70% 95.78%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.01% 99.15%
CHEMBL2535 P11166 Glucose transporter 86.69% 98.75%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.46% 91.03%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 85.50% 82.67%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.13% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.04% 95.89%
CHEMBL4302 P08183 P-glycoprotein 1 84.58% 92.98%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.29% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.98% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.00% 89.00%
CHEMBL4208 P20618 Proteasome component C5 81.87% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.75% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.41% 90.71%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.12% 85.00%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 80.67% 91.79%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.41% 99.23%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 80.21% 96.86%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.07% 96.77%

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.
Stephania japonica

Cross-Links

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PubChem 282017
LOTUS LTS0204385
wikiData Q104996601