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[4-Acetyloxy-11-(16,18-dihydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl)-1-[formyl(methyl)amino]-10-hydroxy-3,5,9-trimethyldodec-1-en-6-yl] 2-(dimethylamino)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 615b4d60-8b93-400d-90f3-04fbe12756ce
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [4-acetyloxy-11-(16,18-dihydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl)-1-[formyl(methyl)amino]-10-hydroxy-3,5,9-trimethyldodec-1-en-6-yl] 2-(dimethylamino)propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C53H90N2O12/c1-34-24-25-35(2)46(64-15)28-26-36(3)50(60)39(6)45(58)21-17-16-18-23-49(59)66-47(22-19-20-44(32-34)63-14)40(7)51(61)37(4)27-29-48(67-53(62)42(9)54(11)12)41(8)52(65-43(10)57)38(5)30-31-55(13)33-56/h16-20,23,25,30-31,33-34,36-42,44-48,50-52,58,60-61H,21-22,24,26-29,32H2,1-15H3
InChI Key BBBHWFQBKKSMGH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H90N2O12
Molecular Weight 947.30 g/mol
Exact Mass 946.64937631 g/mol
Topological Polar Surface Area (TPSA) 182.00 Ų
XlogP 8.60
Atomic LogP (AlogP) 7.61
H-Bond Acceptor 13
H-Bond Donor 3
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4-Acetyloxy-11-(16,18-dihydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl)-1-[formyl(methyl)amino]-10-hydroxy-3,5,9-trimethyldodec-1-en-6-yl] 2-(dimethylamino)propanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5622 56.22%
Caco-2 - 0.8631 86.31%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7090 70.90%
OATP2B1 inhibitior - 0.7271 72.71%
OATP1B1 inhibitior + 0.8011 80.11%
OATP1B3 inhibitior + 0.9196 91.96%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7322 73.22%
BSEP inhibitior + 0.9908 99.08%
P-glycoprotein inhibitior + 0.7551 75.51%
P-glycoprotein substrate + 0.8137 81.37%
CYP3A4 substrate + 0.7496 74.96%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8518 85.18%
CYP3A4 inhibition + 0.5201 52.01%
CYP2C9 inhibition - 0.8219 82.19%
CYP2C19 inhibition - 0.7656 76.56%
CYP2D6 inhibition - 0.8928 89.28%
CYP1A2 inhibition - 0.8062 80.62%
CYP2C8 inhibition + 0.7922 79.22%
CYP inhibitory promiscuity - 0.9401 94.01%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8971 89.71%
Carcinogenicity (trinary) Non-required 0.5905 59.05%
Eye corrosion - 0.9808 98.08%
Eye irritation - 0.9046 90.46%
Skin irritation - 0.7616 76.16%
Skin corrosion - 0.9176 91.76%
Ames mutagenesis - 0.5520 55.20%
Human Ether-a-go-go-Related Gene inhibition + 0.8071 80.71%
Micronuclear + 0.6200 62.00%
Hepatotoxicity + 0.5137 51.37%
skin sensitisation - 0.8604 86.04%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7362 73.62%
Acute Oral Toxicity (c) III 0.5892 58.92%
Estrogen receptor binding + 0.7898 78.98%
Androgen receptor binding + 0.7118 71.18%
Thyroid receptor binding + 0.6098 60.98%
Glucocorticoid receptor binding + 0.7960 79.60%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.8021 80.21%
Honey bee toxicity - 0.6208 62.08%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.7295 72.95%

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 97.96% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.16% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.07% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.03% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.09% 98.95%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 93.68% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.33% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.16% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.98% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.88% 89.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.13% 90.08%
CHEMBL3401 O75469 Pregnane X receptor 90.04% 94.73%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.42% 95.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.84% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.10% 97.09%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 87.67% 89.67%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.20% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.39% 99.23%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.25% 93.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.69% 96.47%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.57% 96.77%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.55% 97.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.59% 93.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.12% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.69% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.58% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.21% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.49% 100.00%
CHEMBL5028 O14672 ADAM10 80.48% 97.50%

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 73094119
LOTUS LTS0152306
wikiData Q104922620