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[13-Hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-27-oxo-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.020,28.022,26]dotriaconta-1(18),19(31),20(28),29-tetraen-9-yl] propanoate

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 82fa4095-308b-45a2-8872-144a231a7dd7
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name [13-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-27-oxo-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.020,28.022,26]dotriaconta-1(18),19(31),20(28),29-tetraen-9-yl] propanoate
SMILES (Canonical) CCC(=O)OC1C2C3(O2)C(CCC4(C3(CCC5C4(C6=C(C5)C7=C(N6)C=CC8=C7CC9C(C8=O)C(OC9(C)C)(C)C)C)O)C)OC1C(C)(C)O
SMILES (Isomeric) CCC(=O)OC1C2C3(O2)C(CCC4(C3(CCC5C4(C6=C(C5)C7=C(N6)C=CC8=C7CC9C(C8=O)C(OC9(C)C)(C)C)C)O)C)OC1C(C)(C)O
InChI InChI=1S/C40H53NO8/c1-10-26(42)47-30-32(34(2,3)44)46-25-14-15-37(8)38(9)19(13-16-39(37,45)40(25)33(30)48-40)17-22-27-21-18-23-28(36(6,7)49-35(23,4)5)29(43)20(21)11-12-24(27)41-31(22)38/h11-12,19,23,25,28,30,32-33,41,44-45H,10,13-18H2,1-9H3
InChI Key QADALVAFWHVSQX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H53NO8
Molecular Weight 675.80 g/mol
Exact Mass 675.37711765 g/mol
Topological Polar Surface Area (TPSA) 131.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 5.48
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [13-Hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-27-oxo-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.020,28.022,26]dotriaconta-1(18),19(31),20(28),29-tetraen-9-yl] propanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9653 96.53%
Caco-2 - 0.8087 80.87%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.4889 48.89%
OATP2B1 inhibitior - 0.8578 85.78%
OATP1B1 inhibitior + 0.8164 81.64%
OATP1B3 inhibitior + 0.8435 84.35%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9898 98.98%
P-glycoprotein inhibitior + 0.7942 79.42%
P-glycoprotein substrate + 0.7689 76.89%
CYP3A4 substrate + 0.7439 74.39%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8680 86.80%
CYP3A4 inhibition + 0.6203 62.03%
CYP2C9 inhibition - 0.7884 78.84%
CYP2C19 inhibition - 0.7826 78.26%
CYP2D6 inhibition - 0.9139 91.39%
CYP1A2 inhibition - 0.6267 62.67%
CYP2C8 inhibition + 0.7725 77.25%
CYP inhibitory promiscuity - 0.7581 75.81%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5969 59.69%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9187 91.87%
Skin irritation - 0.7570 75.70%
Skin corrosion - 0.9279 92.79%
Ames mutagenesis + 0.5466 54.66%
Human Ether-a-go-go-Related Gene inhibition - 0.4548 45.48%
Micronuclear + 0.5200 52.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8601 86.01%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.6481 64.81%
Acute Oral Toxicity (c) III 0.5199 51.99%
Estrogen receptor binding + 0.7555 75.55%
Androgen receptor binding + 0.7524 75.24%
Thyroid receptor binding + 0.5691 56.91%
Glucocorticoid receptor binding + 0.7829 78.29%
Aromatase binding + 0.7299 72.99%
PPAR gamma + 0.6965 69.65%
Honey bee toxicity - 0.7454 74.54%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9849 98.49%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.30% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.21% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.87% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 96.32% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.25% 89.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 95.91% 93.04%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.60% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.49% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.71% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.52% 95.89%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.44% 89.34%
CHEMBL255 P29275 Adenosine A2b receptor 88.15% 98.59%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.82% 94.45%
CHEMBL233 P35372 Mu opioid receptor 86.81% 97.93%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.65% 94.00%
CHEMBL1902 P62942 FK506-binding protein 1A 86.41% 97.05%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.34% 95.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.06% 100.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.86% 97.28%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.50% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.12% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.04% 99.23%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.50% 97.50%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 81.93% 94.23%
CHEMBL5028 O14672 ADAM10 80.71% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.70% 92.62%

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 162867171
LOTUS LTS0159142
wikiData Q104195628