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N-[11-[25-[11-[formyl(methyl)amino]-2,8-dimethoxy-3,7-dimethyl-6-oxoundec-10-enyl]-3,9,23,29-tetrahydroxy-11,17,31,37-tetramethoxy-4,4,24,24-tetramethyl-7,27-dioxo-6,20,26,40-tetraoxa-41,42-diazatricyclo[36.2.1.118,21]dotetraconta-1(41),12,14,18,21(42),32,34,38-octaen-5-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-enyl]-N-methylformamide

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 85cc3c24-b602-4b1f-b275-b05b6815c36a
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name N-[11-[25-[11-[formyl(methyl)amino]-2,8-dimethoxy-3,7-dimethyl-6-oxoundec-10-enyl]-3,9,23,29-tetrahydroxy-11,17,31,37-tetramethoxy-4,4,24,24-tetramethyl-7,27-dioxo-6,20,26,40-tetraoxa-41,42-diazatricyclo[36.2.1.118,21]dotetraconta-1(41),12,14,18,21(42),32,34,38-octaen-5-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-enyl]-N-methylformamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C78H124N4O22/c1-51(33-35-61(87)53(3)63(95-13)31-25-37-81(9)49-83)67(99-17)43-71-77(5,6)69(89)45-73-79-59(47-101-73)65(97-15)29-23-20-22-28-58(94-12)40-56(86)42-76(92)104-72(44-68(100-18)52(2)34-36-62(88)54(4)64(96-14)32-26-38-82(10)50-84)78(7,8)70(90)46-74-80-60(48-102-74)66(98-16)30-24-19-21-27-57(93-11)39-55(85)41-75(91)103-71/h19-28,37-38,47-58,63-72,85-86,89-90H,29-36,39-46H2,1-18H3
InChI Key MWDPPGCTEBRUNT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C78H124N4O22
Molecular Weight 1469.80 g/mol
Exact Mass 1468.87072160 g/mol
Topological Polar Surface Area (TPSA) 334.00 Ų
XlogP 7.10
Atomic LogP (AlogP) 9.82
H-Bond Acceptor 24
H-Bond Donor 4
Rotatable Bonds 32

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[11-[25-[11-[formyl(methyl)amino]-2,8-dimethoxy-3,7-dimethyl-6-oxoundec-10-enyl]-3,9,23,29-tetrahydroxy-11,17,31,37-tetramethoxy-4,4,24,24-tetramethyl-7,27-dioxo-6,20,26,40-tetraoxa-41,42-diazatricyclo[36.2.1.118,21]dotetraconta-1(41),12,14,18,21(42),32,34,38-octaen-5-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-enyl]-N-methylformamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7165 71.65%
Caco-2 - 0.8574 85.74%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5746 57.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8122 81.22%
OATP1B3 inhibitior + 0.9187 91.87%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7072 70.72%
BSEP inhibitior + 0.9889 98.89%
P-glycoprotein inhibitior + 0.7426 74.26%
P-glycoprotein substrate + 0.7843 78.43%
CYP3A4 substrate + 0.7316 73.16%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8687 86.87%
CYP3A4 inhibition - 0.5876 58.76%
CYP2C9 inhibition - 0.8404 84.04%
CYP2C19 inhibition - 0.7913 79.13%
CYP2D6 inhibition - 0.9167 91.67%
CYP1A2 inhibition - 0.8548 85.48%
CYP2C8 inhibition + 0.7556 75.56%
CYP inhibitory promiscuity - 0.8844 88.44%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5171 51.71%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.8959 89.59%
Skin irritation - 0.7764 77.64%
Skin corrosion - 0.9131 91.31%
Ames mutagenesis - 0.5637 56.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7322 73.22%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.6141 61.41%
skin sensitisation - 0.8589 85.89%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.5585 55.85%
Acute Oral Toxicity (c) III 0.5961 59.61%
Estrogen receptor binding + 0.6470 64.70%
Androgen receptor binding + 0.7705 77.05%
Thyroid receptor binding + 0.7389 73.89%
Glucocorticoid receptor binding + 0.8196 81.96%
Aromatase binding + 0.6604 66.04%
PPAR gamma + 0.8117 81.17%
Honey bee toxicity - 0.5867 58.67%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9161 91.61%

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
CHEMBL2581 P07339 Cathepsin D 96.66% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.65% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.71% 90.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.78% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.64% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.15% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.09% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.21% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 88.37% 91.19%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.51% 96.90%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.28% 85.31%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.22% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.48% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 83.71% 94.73%
CHEMBL4073 P09237 Matrix metalloproteinase 7 83.12% 97.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.91% 91.07%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.47% 96.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.95% 95.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.95% 90.71%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.28% 93.10%
CHEMBL2996 Q05655 Protein kinase C delta 80.19% 97.79%

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 163062020
LOTUS LTS0161045
wikiData Q104172119