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N-[(1Z,3E)-5-[(1R,2S,4R,7R,10S,13E,15R,17R,19S,20S,23R,24S)-2,7,14,15,24-pentamethyl-6,9,12-trioxo-11,18,27,28,29-pentaoxapentacyclo[21.3.1.11,4.120,24.017,19]nonacos-13-en-10-yl]penta-1,3-dienyl]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 02a71ef6-d04f-46d4-873f-b8aa78b62580
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name N-[(1Z,3E)-5-[(1R,2S,4R,7R,10S,13E,15R,17R,19S,20S,23R,24S)-2,7,14,15,24-pentamethyl-6,9,12-trioxo-11,18,27,28,29-pentaoxapentacyclo[21.3.1.11,4.120,24.017,19]nonacos-13-en-10-yl]penta-1,3-dienyl]butanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H55NO9/c1-7-11-34(42)39-17-10-8-9-12-30-29(41)18-25(4)28(40)22-27-21-26(5)38(46-27)16-15-37(6)33(48-38)14-13-31(47-37)36-32(45-36)19-23(2)24(3)20-35(43)44-30/h8-10,17,20,23,25-27,30-33,36H,7,11-16,18-19,21-22H2,1-6H3,(H,39,42)/b9-8+,17-10-,24-20+/t23-,25-,26+,27-,30+,31+,32-,33-,36-,37+,38-/m1/s1
InChI Key IGZAIBFGKNESGV-MILCKAJUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H55NO9
Molecular Weight 669.80 g/mol
Exact Mass 669.38768233 g/mol
Topological Polar Surface Area (TPSA) 130.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 5.82
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[(1Z,3E)-5-[(1R,2S,4R,7R,10S,13E,15R,17R,19S,20S,23R,24S)-2,7,14,15,24-pentamethyl-6,9,12-trioxo-11,18,27,28,29-pentaoxapentacyclo[21.3.1.11,4.120,24.017,19]nonacos-13-en-10-yl]penta-1,3-dienyl]butanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9929 99.29%
Caco-2 - 0.8438 84.38%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6401 64.01%
OATP2B1 inhibitior - 0.5765 57.65%
OATP1B1 inhibitior + 0.7930 79.30%
OATP1B3 inhibitior + 0.9360 93.60%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6822 68.22%
BSEP inhibitior + 0.9831 98.31%
P-glycoprotein inhibitior + 0.8116 81.16%
P-glycoprotein substrate + 0.7273 72.73%
CYP3A4 substrate + 0.7282 72.82%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8846 88.46%
CYP3A4 inhibition - 0.5450 54.50%
CYP2C9 inhibition - 0.7516 75.16%
CYP2C19 inhibition - 0.7315 73.15%
CYP2D6 inhibition - 0.9115 91.15%
CYP1A2 inhibition - 0.7502 75.02%
CYP2C8 inhibition + 0.6765 67.65%
CYP inhibitory promiscuity - 0.5737 57.37%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.4857 48.57%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9324 93.24%
Skin irritation - 0.6784 67.84%
Skin corrosion - 0.8994 89.94%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6674 66.74%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation - 0.8235 82.35%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7068 70.68%
Acute Oral Toxicity (c) III 0.5470 54.70%
Estrogen receptor binding + 0.8446 84.46%
Androgen receptor binding + 0.7146 71.46%
Thyroid receptor binding - 0.4947 49.47%
Glucocorticoid receptor binding + 0.7831 78.31%
Aromatase binding + 0.6540 65.40%
PPAR gamma + 0.7521 75.21%
Honey bee toxicity - 0.7572 75.72%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9687 96.87%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.87% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.92% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.67% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.32% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.73% 96.09%
CHEMBL2581 P07339 Cathepsin D 90.63% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.27% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.14% 97.09%
CHEMBL230 P35354 Cyclooxygenase-2 89.85% 89.63%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.63% 89.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.23% 94.80%
CHEMBL3401 O75469 Pregnane X receptor 85.86% 94.73%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.53% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 84.65% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.15% 99.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.09% 82.69%
CHEMBL1859 O95180 Voltage-gated T-type calcium channel alpha-1H subunit 83.94% 98.57%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.08% 86.33%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.83% 94.66%
CHEMBL340 P08684 Cytochrome P450 3A4 82.74% 91.19%
CHEMBL5255 O00206 Toll-like receptor 4 81.96% 92.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.14% 96.90%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.04% 95.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.43% 96.95%

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 162982527
LOTUS LTS0138197
wikiData Q105112871