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19-Hydroxy-4,5,24,24-tetramethyl-10,11-bis(3-methylbut-2-enyl)-25,26-dioxa-7-azahexacyclo[21.2.1.01,20.04,19.05,16.08,13]hexacosa-8(13),9,11,20-tetraene-6,14,22-trione

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 e2a7ddbd-6a61-4d63-95da-0396be6a8e5e
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name 19-hydroxy-4,5,24,24-tetramethyl-10,11-bis(3-methylbut-2-enyl)-25,26-dioxa-7-azahexacyclo[21.2.1.01,20.04,19.05,16.08,13]hexacosa-8(13),9,11,20-tetraene-6,14,22-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H47NO6/c1-21(2)9-11-23-17-26-27(18-24(23)12-10-22(3)4)38-32(41)35(8)25(19-28(26)39)13-14-36(42)30-20-29(40)31-33(5,6)44-37(30,43-31)16-15-34(35,36)7/h9-10,17-18,20,25,31,42H,11-16,19H2,1-8H3,(H,38,41)
InChI Key NYXKDYYTRGPSCQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H47NO6
Molecular Weight 601.80 g/mol
Exact Mass 601.34033822 g/mol
Topological Polar Surface Area (TPSA) 102.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 6.58
H-Bond Acceptor 6
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-10,11-bis(3-methylbut-2-enyl)-25,26-dioxa-7-azahexacyclo[21.2.1.01,20.04,19.05,16.08,13]hexacosa-8(13),9,11,20-tetraene-6,14,22-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9744 97.44%
Caco-2 - 0.7883 78.83%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.7170 71.70%
OATP2B1 inhibitior + 0.5744 57.44%
OATP1B1 inhibitior + 0.8349 83.49%
OATP1B3 inhibitior + 0.9029 90.29%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7322 73.22%
BSEP inhibitior + 0.9970 99.70%
P-glycoprotein inhibitior + 0.8225 82.25%
P-glycoprotein substrate + 0.6469 64.69%
CYP3A4 substrate + 0.6780 67.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8907 89.07%
CYP3A4 inhibition - 0.6800 68.00%
CYP2C9 inhibition - 0.7777 77.77%
CYP2C19 inhibition - 0.7758 77.58%
CYP2D6 inhibition - 0.9333 93.33%
CYP1A2 inhibition - 0.6457 64.57%
CYP2C8 inhibition + 0.6045 60.45%
CYP inhibitory promiscuity - 0.7509 75.09%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Danger 0.4516 45.16%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9238 92.38%
Skin irritation - 0.7127 71.27%
Skin corrosion - 0.9226 92.26%
Ames mutagenesis - 0.6570 65.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4873 48.73%
Micronuclear + 0.6900 69.00%
Hepatotoxicity - 0.5144 51.44%
skin sensitisation - 0.8286 82.86%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.5774 57.74%
Acute Oral Toxicity (c) III 0.5231 52.31%
Estrogen receptor binding + 0.8300 83.00%
Androgen receptor binding + 0.7448 74.48%
Thyroid receptor binding + 0.6773 67.73%
Glucocorticoid receptor binding + 0.8384 83.84%
Aromatase binding + 0.7663 76.63%
PPAR gamma + 0.7356 73.56%
Honey bee toxicity - 0.7611 76.11%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9907 99.07%

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 99.35% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.67% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.38% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.29% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.70% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.30% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.98% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.89% 96.61%
CHEMBL3922 P50579 Methionine aminopeptidase 2 90.74% 97.28%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.37% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.86% 92.94%
CHEMBL221 P23219 Cyclooxygenase-1 88.51% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.10% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.08% 86.33%
CHEMBL4040 P28482 MAP kinase ERK2 87.97% 83.82%
CHEMBL1902 P62942 FK506-binding protein 1A 87.51% 97.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.73% 89.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 86.55% 91.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.16% 94.45%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.80% 89.34%
CHEMBL1937 Q92769 Histone deacetylase 2 84.44% 94.75%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.17% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.95% 99.23%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.04% 93.40%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.00% 93.04%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.56% 92.88%
CHEMBL226 P30542 Adenosine A1 receptor 80.77% 95.93%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.21% 97.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.11% 91.24%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.05% 90.71%

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 163063487
LOTUS LTS0250628
wikiData Q105187761