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[(4E,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-21-[(1S,4R)-4-hydroxy-1-methoxy-2-oxopentyl]-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate

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 53afa560-eb2a-4220-b324-dcf2f376ebce
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name [(4E,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-21-[(1S,4R)-4-hydroxy-1-methoxy-2-oxopentyl]-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H52N2O12/c1-17-13-22-29(41)27(26(30(42)32(22)47-8)33(48-9)23(39)16-21(5)38)37-34(43)18(2)11-10-12-24(45-6)31(49-35(36)44)20(4)15-19(3)28(40)25(14-17)46-7/h11,15,17,19,21,24-25,28,31,33,38,40H,10,12-14,16H2,1-9H3,(H2,36,44)(H,37,43)/b18-11+,20-15+/t17-,19+,21-,24+,25+,28-,31+,33-/m1/s1
InChI Key IWXKDLKUMGGABM-LTNRGABZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H52N2O12
Molecular Weight 692.80 g/mol
Exact Mass 692.35202510 g/mol
Topological Polar Surface Area (TPSA) 210.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 2.36
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(4E,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-21-[(1S,4R)-4-hydroxy-1-methoxy-2-oxopentyl]-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8939 89.39%
Caco-2 - 0.8411 84.11%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6023 60.23%
OATP2B1 inhibitior + 0.5712 57.12%
OATP1B1 inhibitior + 0.8705 87.05%
OATP1B3 inhibitior + 0.9304 93.04%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7822 78.22%
BSEP inhibitior + 0.9191 91.91%
P-glycoprotein inhibitior + 0.7899 78.99%
P-glycoprotein substrate + 0.8512 85.12%
CYP3A4 substrate + 0.7167 71.67%
CYP2C9 substrate - 0.6048 60.48%
CYP2D6 substrate - 0.8783 87.83%
CYP3A4 inhibition - 0.7492 74.92%
CYP2C9 inhibition - 0.8200 82.00%
CYP2C19 inhibition - 0.7672 76.72%
CYP2D6 inhibition - 0.9074 90.74%
CYP1A2 inhibition - 0.7930 79.30%
CYP2C8 inhibition + 0.6473 64.73%
CYP inhibitory promiscuity - 0.9160 91.60%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5407 54.07%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.9259 92.59%
Skin irritation - 0.7637 76.37%
Skin corrosion - 0.9305 93.05%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5481 54.81%
Micronuclear + 0.7700 77.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8629 86.29%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.7759 77.59%
Acute Oral Toxicity (c) III 0.7097 70.97%
Estrogen receptor binding + 0.8420 84.20%
Androgen receptor binding + 0.7879 78.79%
Thyroid receptor binding + 0.5232 52.32%
Glucocorticoid receptor binding + 0.8477 84.77%
Aromatase binding + 0.6885 68.85%
PPAR gamma + 0.7202 72.02%
Honey bee toxicity - 0.6924 69.24%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7500 75.00%
Fish aquatic toxicity - 0.3665 36.65%

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 99.73% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.23% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.23% 94.45%
CHEMBL2581 P07339 Cathepsin D 98.15% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.92% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.90% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.67% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.77% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.01% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 92.21% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.11% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.83% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.56% 96.21%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.33% 96.47%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.51% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.13% 93.03%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.92% 97.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.53% 96.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.96% 91.07%
CHEMBL4581 P52732 Kinesin-like protein 1 83.45% 93.18%
CHEMBL2535 P11166 Glucose transporter 83.43% 98.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.86% 90.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.60% 99.23%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.35% 92.88%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.91% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 80.56% 91.19%
CHEMBL4588 P22894 Matrix metalloproteinase 8 80.52% 94.66%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.51% 97.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.23% 100.00%

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 71712374
LOTUS LTS0266816
wikiData Q105121949