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6-(1,3-Dihydroxy-2,4,6-trimethylocta-4,6-dienyl)-3-hexyl-7,13,15-trihydroxy-16-methyl-5-oxa-18-thia-20-azabicyclo[15.2.1]icosa-1(19),2,9,11,17(20)-pentaen-4-one

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 e3e213fe-6d74-4f06-ba81-adb99dd77d71
Taxonomy Organoheterocyclic compounds > Azoles > Thiazoles
IUPAC Name 6-(1,3-dihydroxy-2,4,6-trimethylocta-4,6-dienyl)-3-hexyl-7,13,15-trihydroxy-16-methyl-5-oxa-18-thia-20-azabicyclo[15.2.1]icosa-1(19),2,9,11,17(20)-pentaen-4-one
SMILES (Canonical) CCCCCCC1=CC2=CSC(=N2)C(C(CC(C=CC=CCC(C(OC1=O)C(C(C)C(C(=CC(=CC)C)C)O)O)O)O)O)C
SMILES (Isomeric) CCCCCCC1=CC2=CSC(=N2)C(C(CC(C=CC=CCC(C(OC1=O)C(C(C)C(C(=CC(=CC)C)C)O)O)O)O)O)C
InChI InChI=1S/C35H53NO7S/c1-7-9-10-12-15-26-19-27-21-44-34(36-27)24(5)30(39)20-28(37)16-13-11-14-17-29(38)33(43-35(26)42)32(41)25(6)31(40)23(4)18-22(3)8-2/h8,11,13-14,16,18-19,21,24-25,28-33,37-41H,7,9-10,12,15,17,20H2,1-6H3
InChI Key PYRHQOMSRZQEKL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H53NO7S
Molecular Weight 631.90 g/mol
Exact Mass 631.35427420 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 7.80
Atomic LogP (AlogP) 5.77
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-(1,3-Dihydroxy-2,4,6-trimethylocta-4,6-dienyl)-3-hexyl-7,13,15-trihydroxy-16-methyl-5-oxa-18-thia-20-azabicyclo[15.2.1]icosa-1(19),2,9,11,17(20)-pentaen-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8902 89.02%
Caco-2 - 0.8232 82.32%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Nucleus 0.4835 48.35%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8104 81.04%
OATP1B3 inhibitior + 0.9356 93.56%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9712 97.12%
P-glycoprotein inhibitior + 0.7599 75.99%
P-glycoprotein substrate + 0.7428 74.28%
CYP3A4 substrate + 0.7143 71.43%
CYP2C9 substrate - 0.8035 80.35%
CYP2D6 substrate - 0.8702 87.02%
CYP3A4 inhibition - 0.8224 82.24%
CYP2C9 inhibition - 0.7202 72.02%
CYP2C19 inhibition + 0.5538 55.38%
CYP2D6 inhibition - 0.8831 88.31%
CYP1A2 inhibition + 0.5054 50.54%
CYP2C8 inhibition + 0.6874 68.74%
CYP inhibitory promiscuity - 0.7105 71.05%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5011 50.11%
Eye corrosion - 0.9853 98.53%
Eye irritation - 0.9305 93.05%
Skin irritation - 0.7001 70.01%
Skin corrosion - 0.9248 92.48%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7885 78.85%
Micronuclear - 0.5600 56.00%
Hepatotoxicity - 0.5544 55.44%
skin sensitisation - 0.8117 81.17%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6970 69.70%
Acute Oral Toxicity (c) III 0.5269 52.69%
Estrogen receptor binding + 0.7401 74.01%
Androgen receptor binding + 0.7101 71.01%
Thyroid receptor binding - 0.5280 52.80%
Glucocorticoid receptor binding + 0.7270 72.70%
Aromatase binding + 0.5210 52.10%
PPAR gamma + 0.5797 57.97%
Honey bee toxicity - 0.7645 76.45%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9637 96.37%

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
CHEMBL230 P35354 Cyclooxygenase-2 99.56% 89.63%
CHEMBL2581 P07339 Cathepsin D 98.99% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.99% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.40% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.89% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.83% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 92.48% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.36% 85.14%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.91% 89.34%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.70% 97.21%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 91.19% 92.68%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.48% 90.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.82% 93.56%
CHEMBL2996 Q05655 Protein kinase C delta 89.70% 97.79%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.28% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.05% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.79% 90.71%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.59% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.86% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.83% 94.45%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.01% 95.50%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 86.26% 85.94%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 86.24% 95.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.24% 92.62%
CHEMBL226 P30542 Adenosine A1 receptor 84.82% 95.93%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.58% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.37% 89.00%
CHEMBL240 Q12809 HERG 82.41% 89.76%
CHEMBL3891 P07384 Calpain 1 81.65% 93.04%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 81.27% 85.30%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.01% 88.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.21% 96.90%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 74383944
LOTUS LTS0043848
wikiData Q104195567