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3-Methoxy-16,17,34,34-tetramethyl-25-methylidene-11-prop-1-en-2-yl-2,8,12,33-tetraoxa-19-azadecacyclo[26.4.2.03,17.06,16.07,9.07,13.018,32.020,31.023,30.026,29]tetratriaconta-18(32),20(31),21,23(30)-tetraene-10,29-diol

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 451de149-b53e-44dd-ae01-db08086f3059
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name 3-methoxy-16,17,34,34-tetramethyl-25-methylidene-11-prop-1-en-2-yl-2,8,12,33-tetraoxa-19-azadecacyclo[26.4.2.03,17.06,16.07,9.07,13.018,32.020,31.023,30.026,29]tetratriaconta-18(32),20(31),21,23(30)-tetraene-10,29-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H47NO7/c1-17(2)29-28(40)31-38(44-31)22-11-14-36(42-8)35(7,34(22,6)13-12-24(38)43-29)30-26-25-21(39-30)10-9-19-15-18(3)20-16-23(37(20,41)27(19)25)33(4,5)45-32(26)46-36/h9-10,20,22-24,28-29,31-32,39-41H,1,3,11-16H2,2,4-8H3
InChI Key SNWHIFFDXXXGBE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H47NO7
Molecular Weight 629.80 g/mol
Exact Mass 629.33525284 g/mol
Topological Polar Surface Area (TPSA) 106.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 5.59
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-Methoxy-16,17,34,34-tetramethyl-25-methylidene-11-prop-1-en-2-yl-2,8,12,33-tetraoxa-19-azadecacyclo[26.4.2.03,17.06,16.07,9.07,13.018,32.020,31.023,30.026,29]tetratriaconta-18(32),20(31),21,23(30)-tetraene-10,29-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9450 94.50%
Caco-2 - 0.8090 80.90%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.4367 43.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8312 83.12%
OATP1B3 inhibitior + 0.9073 90.73%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7321 73.21%
BSEP inhibitior + 0.9247 92.47%
P-glycoprotein inhibitior + 0.7161 71.61%
P-glycoprotein substrate + 0.7383 73.83%
CYP3A4 substrate + 0.7310 73.10%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.7914 79.14%
CYP3A4 inhibition - 0.6836 68.36%
CYP2C9 inhibition - 0.7197 71.97%
CYP2C19 inhibition - 0.6637 66.37%
CYP2D6 inhibition - 0.8764 87.64%
CYP1A2 inhibition + 0.5544 55.44%
CYP2C8 inhibition + 0.7841 78.41%
CYP inhibitory promiscuity - 0.5771 57.71%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5306 53.06%
Eye corrosion - 0.9847 98.47%
Eye irritation - 0.9174 91.74%
Skin irritation - 0.7483 74.83%
Skin corrosion - 0.9213 92.13%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5261 52.61%
Micronuclear + 0.5200 52.00%
Hepatotoxicity - 0.6392 63.92%
skin sensitisation - 0.8133 81.33%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.4873 48.73%
Acute Oral Toxicity (c) III 0.5148 51.48%
Estrogen receptor binding + 0.7288 72.88%
Androgen receptor binding + 0.7805 78.05%
Thyroid receptor binding + 0.5148 51.48%
Glucocorticoid receptor binding + 0.7147 71.47%
Aromatase binding + 0.7551 75.51%
PPAR gamma + 0.6851 68.51%
Honey bee toxicity - 0.6841 68.41%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9888 98.88%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.47% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.09% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.97% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.86% 97.09%
CHEMBL220 P22303 Acetylcholinesterase 95.83% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.68% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.52% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.09% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.07% 92.94%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 87.69% 96.39%
CHEMBL233 P35372 Mu opioid receptor 86.86% 97.93%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.65% 94.08%
CHEMBL1937 Q92769 Histone deacetylase 2 85.70% 94.75%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.56% 96.21%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.42% 92.62%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.97% 91.03%
CHEMBL213 P08588 Beta-1 adrenergic receptor 83.30% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 83.17% 97.79%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.95% 94.00%
CHEMBL1914 P06276 Butyrylcholinesterase 82.20% 95.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.08% 82.69%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.93% 93.04%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.57% 94.62%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.27% 91.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.60% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.32% 89.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 80.23% 85.30%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162816056
LOTUS LTS0054907
wikiData Q104197462