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(19-Hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl) 2-(dimethylamino)-3-methylbutanoate

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 1938ed92-24e7-4009-8742-293ac219646f
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name (19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl) 2-(dimethylamino)-3-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H44N2O6/c1-18(2)26(36(7)8)29(38)40-25-16-19-15-21-20-11-9-10-12-22(20)35-27(21)32(19,6)31(5)13-14-33-24(34(25,31)39)17-23(37)28(41-33)30(3,4)42-33/h9-12,17-19,25-26,28,35,39H,13-16H2,1-8H3
InChI Key GXPHIUYLJYRQDY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H44N2O6
Molecular Weight 576.70 g/mol
Exact Mass 576.31993713 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 4.43
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (19-Hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl) 2-(dimethylamino)-3-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9259 92.59%
Caco-2 - 0.7517 75.17%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5203 52.03%
OATP2B1 inhibitior - 0.5726 57.26%
OATP1B1 inhibitior + 0.8361 83.61%
OATP1B3 inhibitior + 0.8982 89.82%
MATE1 inhibitior - 0.8820 88.20%
OCT2 inhibitior - 0.7071 70.71%
BSEP inhibitior + 0.9865 98.65%
P-glycoprotein inhibitior + 0.7753 77.53%
P-glycoprotein substrate + 0.7084 70.84%
CYP3A4 substrate + 0.7326 73.26%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.8228 82.28%
CYP3A4 inhibition - 0.7556 75.56%
CYP2C9 inhibition - 0.7679 76.79%
CYP2C19 inhibition - 0.7864 78.64%
CYP2D6 inhibition - 0.8627 86.27%
CYP1A2 inhibition - 0.6093 60.93%
CYP2C8 inhibition + 0.6084 60.84%
CYP inhibitory promiscuity - 0.7525 75.25%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.4613 46.13%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.9197 91.97%
Skin irritation - 0.7589 75.89%
Skin corrosion - 0.9213 92.13%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4546 45.46%
Micronuclear + 0.6800 68.00%
Hepatotoxicity - 0.5176 51.76%
skin sensitisation - 0.8453 84.53%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.6789 67.89%
Acute Oral Toxicity (c) III 0.5561 55.61%
Estrogen receptor binding + 0.8059 80.59%
Androgen receptor binding + 0.7437 74.37%
Thyroid receptor binding + 0.6686 66.86%
Glucocorticoid receptor binding + 0.7799 77.99%
Aromatase binding + 0.7578 75.78%
PPAR gamma + 0.7411 74.11%
Honey bee toxicity - 0.6811 68.11%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9674 96.74%

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 98.17% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.55% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.16% 95.56%
CHEMBL2581 P07339 Cathepsin D 96.20% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.62% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.51% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 93.29% 83.82%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 93.20% 94.08%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 93.06% 94.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.01% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.46% 97.09%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 92.15% 94.23%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.13% 99.23%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 89.84% 97.53%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.52% 97.25%
CHEMBL5028 O14672 ADAM10 86.24% 97.50%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.05% 88.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.91% 92.62%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.90% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.44% 97.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.71% 82.69%
CHEMBL221 P23219 Cyclooxygenase-1 84.52% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 83.98% 91.19%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.05% 93.99%
CHEMBL2535 P11166 Glucose transporter 81.88% 98.75%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.78% 85.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.71% 94.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.45% 97.50%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.45% 83.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.26% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.95% 90.08%
CHEMBL3524 P56524 Histone deacetylase 4 80.87% 92.97%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.06% 95.71%

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 78016845
LOTUS LTS0096715
wikiData Q104167575