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2-[(2S,4S,6S)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]-N-[(2E,4E,10E,12E,14E,16E)-8,9-dihydroxy-18-(6-hydroxy-1-methyl-4-oxo-2,3-dihydropyridin-5-yl)-6-methoxy-5,7,17-trimethyl-18-oxooctadeca-2,4,10,12,14,16-hexaenyl]butanamide

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 3412ee6a-e08d-4c81-a0a5-ef24f0901190
Taxonomy Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Tetrahydropyridines
IUPAC Name 2-[(2S,4S,6S)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]-N-[(2E,4E,10E,12E,14E,16E)-8,9-dihydroxy-18-(6-hydroxy-1-methyl-4-oxo-2,3-dihydropyridin-5-yl)-6-methoxy-5,7,17-trimethyl-18-oxooctadeca-2,4,10,12,14,16-hexaenyl]butanamide
SMILES (Canonical) CCC(C(=O)NCC=CC=C(C)C(C(C)C(C(C=CC=CC=CC=C(C)C(=O)C1=C(N(CCC1=O)C)O)O)O)OC)C2(CC(C(C(O2)C=CC=CC)(C)C)O)O
SMILES (Isomeric) CCC(C(=O)NC/C=C/C=C(\C)/C(C(C)C(C(/C=C/C=C/C=C/C=C(\C)/C(=O)C1=C(N(CCC1=O)C)O)O)O)OC)[C@@]2(C[C@@H](C([C@@H](O2)/C=C/C=C\C)(C)C)O)O
InChI InChI=1S/C44H64N2O10/c1-10-12-16-24-36-43(6,7)35(49)28-44(54,56-36)32(11-2)41(52)45-26-20-19-22-30(4)40(55-9)31(5)39(51)34(48)23-18-15-13-14-17-21-29(3)38(50)37-33(47)25-27-46(8)42(37)53/h10,12-24,31-32,34-36,39-40,48-49,51,53-54H,11,25-28H2,1-9H3,(H,45,52)/b12-10-,15-13+,17-14+,20-19+,23-18+,24-16+,29-21+,30-22+/t31?,32?,34?,35-,36-,39?,40?,44-/m0/s1
InChI Key FYTDTEKNNRMXRR-PWXLXMISSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H64N2O10
Molecular Weight 781.00 g/mol
Exact Mass 780.45609624 g/mol
Topological Polar Surface Area (TPSA) 186.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 4.86
H-Bond Acceptor 11
H-Bond Donor 6
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[(2S,4S,6S)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]-N-[(2E,4E,10E,12E,14E,16E)-8,9-dihydroxy-18-(6-hydroxy-1-methyl-4-oxo-2,3-dihydropyridin-5-yl)-6-methoxy-5,7,17-trimethyl-18-oxooctadeca-2,4,10,12,14,16-hexaenyl]butanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5247 52.47%
Caco-2 - 0.8572 85.72%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5446 54.46%
OATP2B1 inhibitior + 0.5712 57.12%
OATP1B1 inhibitior + 0.8159 81.59%
OATP1B3 inhibitior + 0.9181 91.81%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9785 97.85%
P-glycoprotein inhibitior + 0.7602 76.02%
P-glycoprotein substrate + 0.8169 81.69%
CYP3A4 substrate + 0.7339 73.39%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8787 87.87%
CYP3A4 inhibition - 0.7533 75.33%
CYP2C9 inhibition - 0.8202 82.02%
CYP2C19 inhibition - 0.8577 85.77%
CYP2D6 inhibition - 0.9236 92.36%
CYP1A2 inhibition - 0.8324 83.24%
CYP2C8 inhibition + 0.6807 68.07%
CYP inhibitory promiscuity - 0.9852 98.52%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5145 51.45%
Eye corrosion - 0.9843 98.43%
Eye irritation - 0.9096 90.96%
Skin irritation - 0.7509 75.09%
Skin corrosion - 0.9118 91.18%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7883 78.83%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8502 85.02%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8087 80.87%
Acute Oral Toxicity (c) III 0.6574 65.74%
Estrogen receptor binding + 0.8150 81.50%
Androgen receptor binding + 0.6764 67.64%
Thyroid receptor binding + 0.6221 62.21%
Glucocorticoid receptor binding + 0.7336 73.36%
Aromatase binding + 0.5280 52.80%
PPAR gamma + 0.7645 76.45%
Honey bee toxicity - 0.6502 65.02%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.7964 79.64%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.33% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.72% 85.14%
CHEMBL2581 P07339 Cathepsin D 96.70% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.20% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.27% 97.25%
CHEMBL1914 P06276 Butyrylcholinesterase 90.66% 95.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.76% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 89.72% 91.19%
CHEMBL1937 Q92769 Histone deacetylase 2 89.71% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.69% 99.23%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.39% 93.40%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 88.81% 97.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.68% 91.24%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.60% 95.89%
CHEMBL4208 P20618 Proteasome component C5 85.19% 90.00%
CHEMBL3055 P50613 Cyclin-dependent kinase 7 84.60% 81.88%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.54% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.33% 92.62%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.17% 90.08%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 83.79% 96.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.75% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.74% 100.00%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 83.60% 80.00%
CHEMBL4073 P09237 Matrix metalloproteinase 7 83.50% 97.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.24% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.84% 97.14%
CHEMBL321 P14780 Matrix metalloproteinase 9 82.79% 92.12%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.77% 94.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.57% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.32% 91.07%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.22% 96.90%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.16% 89.34%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 82.12% 97.47%
CHEMBL5555 O00767 Acyl-CoA desaturase 81.86% 97.50%
CHEMBL1871 P10275 Androgen Receptor 81.76% 96.43%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.53% 93.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.00% 90.71%
CHEMBL255 P29275 Adenosine A2b receptor 80.40% 98.59%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.07% 93.56%

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 6450472
LOTUS LTS0250072
wikiData Q105105946