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1,2,24,24-Tetramethyl-22-(2-methylprop-1-enyl)-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),5,7,9,27-pentaen-16-ol

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 b923d6e8-8929-49fa-bad2-648092ab54be
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name 1,2,24,24-tetramethyl-22-(2-methylprop-1-enyl)-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),5,7,9,27-pentaen-16-ol
SMILES (Canonical) CC(=CC1OC2C(C(O1)(C)C)OC3=CCC4(C5(C(CCC4(C36C2O6)O)CC7=C5NC8=CC=CC=C78)C)C)C
SMILES (Isomeric) CC(=CC1OC2C(C(O1)(C)C)OC3=CCC4(C5(C(CCC4(C36C2O6)O)CC7=C5NC8=CC=CC=C78)C)C)C
InChI InChI=1S/C32H39NO5/c1-17(2)15-23-36-24-26(28(3,4)37-23)35-22-12-13-29(5)30(6)18(11-14-31(29,34)32(22)27(24)38-32)16-20-19-9-7-8-10-21(19)33-25(20)30/h7-10,12,15,18,23-24,26-27,33-34H,11,13-14,16H2,1-6H3
InChI Key LUGOSEHTWGECJM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H39NO5
Molecular Weight 517.70 g/mol
Exact Mass 517.28282334 g/mol
Topological Polar Surface Area (TPSA) 76.20 Ų
XlogP 4.90
Atomic LogP (AlogP) 5.44
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1,2,24,24-Tetramethyl-22-(2-methylprop-1-enyl)-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),5,7,9,27-pentaen-16-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9829 98.29%
Caco-2 - 0.7011 70.11%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.4191 41.91%
OATP2B1 inhibitior - 0.8548 85.48%
OATP1B1 inhibitior + 0.8498 84.98%
OATP1B3 inhibitior + 0.9284 92.84%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8571 85.71%
BSEP inhibitior + 0.9917 99.17%
P-glycoprotein inhibitior + 0.7898 78.98%
P-glycoprotein substrate + 0.6743 67.43%
CYP3A4 substrate + 0.7231 72.31%
CYP2C9 substrate - 0.6016 60.16%
CYP2D6 substrate - 0.8059 80.59%
CYP3A4 inhibition - 0.8086 80.86%
CYP2C9 inhibition - 0.8238 82.38%
CYP2C19 inhibition - 0.8262 82.62%
CYP2D6 inhibition - 0.9079 90.79%
CYP1A2 inhibition + 0.6944 69.44%
CYP2C8 inhibition + 0.6960 69.60%
CYP inhibitory promiscuity - 0.7224 72.24%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.4854 48.54%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9166 91.66%
Skin irritation - 0.7101 71.01%
Skin corrosion - 0.9209 92.09%
Ames mutagenesis - 0.5770 57.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3634 36.34%
Micronuclear - 0.5000 50.00%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.8010 80.10%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6552 65.52%
Acute Oral Toxicity (c) III 0.5252 52.52%
Estrogen receptor binding + 0.8333 83.33%
Androgen receptor binding + 0.7500 75.00%
Thyroid receptor binding + 0.6216 62.16%
Glucocorticoid receptor binding + 0.7422 74.22%
Aromatase binding + 0.7799 77.99%
PPAR gamma + 0.7257 72.57%
Honey bee toxicity - 0.7207 72.07%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9846 98.46%

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 98.33% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.18% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.65% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 93.76% 94.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.85% 89.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 91.75% 88.56%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 91.42% 94.23%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 91.32% 94.08%
CHEMBL221 P23219 Cyclooxygenase-1 90.18% 90.17%
CHEMBL255 P29275 Adenosine A2b receptor 89.76% 98.59%
CHEMBL1937 Q92769 Histone deacetylase 2 89.64% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.60% 97.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.27% 93.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.04% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.22% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 85.73% 95.93%
CHEMBL2581 P07339 Cathepsin D 85.63% 98.95%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 84.22% 96.39%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.16% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.97% 90.08%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.81% 91.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.24% 97.25%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.85% 97.28%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.26% 92.62%
CHEMBL206 P03372 Estrogen receptor alpha 82.04% 97.64%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.47% 100.00%
CHEMBL5028 O14672 ADAM10 81.02% 97.50%

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 60043515
LOTUS LTS0203142
wikiData Q104171325