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(2E,6S,8Z,10E,12S,14S,15R)-3-hexyl-12,14-dihydroxy-15-methyl-6-[(1S,2R,3R,4R,5E,7E)-1,2,4-trihydroxy-3,5,7-trimethylnona-5,7-dienyl]-5-oxa-17-thia-19-azabicyclo[14.2.1]nonadeca-1(18),2,8,10,16(19)-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 5d331546-a4ac-4a73-a623-f39de458b09f
Taxonomy Organoheterocyclic compounds > Azoles > Thiazoles
IUPAC Name (2E,6S,8Z,10E,12S,14S,15R)-3-hexyl-12,14-dihydroxy-15-methyl-6-[(1S,2R,3R,4R,5E,7E)-1,2,4-trihydroxy-3,5,7-trimethylnona-5,7-dienyl]-5-oxa-17-thia-19-azabicyclo[14.2.1]nonadeca-1(18),2,8,10,16(19)-pentaen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H53NO7S/c1-7-9-10-12-15-26-19-27-21-44-34(36-27)24(5)29(38)20-28(37)16-13-11-14-17-30(43-35(26)42)33(41)32(40)25(6)31(39)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/b14-11-,16-13+,22-8+,23-18+,26-19+/t24-,25-,28-,29+,30+,31+,32-,33-/m1/s1
InChI Key CGUNOWXWUXNOPE-QCXWGRAPSA-N
Popularity 2 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 7.20
Atomic LogP (AlogP) 5.77
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2E,6S,8Z,10E,12S,14S,15R)-3-hexyl-12,14-dihydroxy-15-methyl-6-[(1S,2R,3R,4R,5E,7E)-1,2,4-trihydroxy-3,5,7-trimethylnona-5,7-dienyl]-5-oxa-17-thia-19-azabicyclo[14.2.1]nonadeca-1(18),2,8,10,16(19)-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 + 0.8629 86.29%
Caco-2 - 0.8291 82.91%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Nucleus 0.5261 52.61%
OATP2B1 inhibitior - 0.8569 85.69%
OATP1B1 inhibitior + 0.8116 81.16%
OATP1B3 inhibitior + 0.9290 92.90%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9556 95.56%
P-glycoprotein inhibitior + 0.7715 77.15%
P-glycoprotein substrate + 0.7458 74.58%
CYP3A4 substrate + 0.7263 72.63%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.8693 86.93%
CYP3A4 inhibition - 0.8652 86.52%
CYP2C9 inhibition - 0.7147 71.47%
CYP2C19 inhibition + 0.5117 51.17%
CYP2D6 inhibition - 0.8834 88.34%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition + 0.6764 67.64%
CYP inhibitory promiscuity - 0.7944 79.44%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5216 52.16%
Eye corrosion - 0.9855 98.55%
Eye irritation - 0.9385 93.85%
Skin irritation - 0.7112 71.12%
Skin corrosion - 0.9236 92.36%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8029 80.29%
Micronuclear - 0.5300 53.00%
Hepatotoxicity - 0.5189 51.89%
skin sensitisation - 0.8160 81.60%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.4837 48.37%
Acute Oral Toxicity (c) III 0.5191 51.91%
Estrogen receptor binding + 0.7649 76.49%
Androgen receptor binding + 0.6962 69.62%
Thyroid receptor binding - 0.5562 55.62%
Glucocorticoid receptor binding + 0.7334 73.34%
Aromatase binding - 0.5187 51.87%
PPAR gamma + 0.5728 57.28%
Honey bee toxicity - 0.7472 74.72%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9724 97.24%

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 99.35% 89.63%
CHEMBL2581 P07339 Cathepsin D 98.50% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.93% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.93% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.83% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.05% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.20% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 93.70% 94.73%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 93.63% 89.34%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 92.20% 97.21%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.24% 90.08%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 90.84% 92.68%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.68% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.12% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.40% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.09% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.90% 90.71%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 87.06% 85.94%
CHEMBL2996 Q05655 Protein kinase C delta 86.67% 97.79%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.20% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.69% 86.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.88% 95.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.58% 100.00%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 83.54% 95.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.53% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.32% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.93% 92.62%
CHEMBL1937 Q92769 Histone deacetylase 2 81.93% 94.75%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.71% 93.03%
CHEMBL3891 P07384 Calpain 1 81.44% 93.04%

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 163187737
LOTUS LTS0137641
wikiData Q104958244