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Carbamic acid (4E,10E)-(8S,9S,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-aza-bicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl ester

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 cbf81636-a766-414e-9bfc-a748895ea44e
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name [(4E,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H42N2O6/c1-17-13-21-10-8-11-22(16-21)30-27(32)18(2)9-7-12-23(34-5)26(36-28(29)33)20(4)15-19(3)25(31)24(14-17)35-6/h8-11,15-17,19,23-26,31H,7,12-14H2,1-6H3,(H2,29,33)(H,30,32)/b18-9+,20-15+/t17-,19+,23+,24+,25-,26+/m1/s1
InChI Key VSRDDIXOACNXNB-DULVUOHVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H42N2O6
Molecular Weight 502.60 g/mol
Exact Mass 502.30428706 g/mol
Topological Polar Surface Area (TPSA) 120.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 4.37
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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SCHEMBL13009089
BDBM50276166
Carbamic acid (4E,10E)-(8S,9S,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-aza-bicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl ester

2D Structure

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2D Structure of Carbamic acid (4E,10E)-(8S,9S,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-aza-bicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl ester

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9220 92.20%
Caco-2 - 0.6636 66.36%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.4950 49.50%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9170 91.70%
OATP1B3 inhibitior + 0.9275 92.75%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8322 83.22%
BSEP inhibitior + 0.9346 93.46%
P-glycoprotein inhibitior + 0.9030 90.30%
P-glycoprotein substrate + 0.8050 80.50%
CYP3A4 substrate + 0.6896 68.96%
CYP2C9 substrate + 0.6334 63.34%
CYP2D6 substrate - 0.8696 86.96%
CYP3A4 inhibition - 0.7838 78.38%
CYP2C9 inhibition - 0.7365 73.65%
CYP2C19 inhibition - 0.7382 73.82%
CYP2D6 inhibition - 0.8759 87.59%
CYP1A2 inhibition - 0.7166 71.66%
CYP2C8 inhibition + 0.6471 64.71%
CYP inhibitory promiscuity - 0.9503 95.03%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5748 57.48%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9591 95.91%
Skin irritation - 0.7786 77.86%
Skin corrosion - 0.9389 93.89%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5745 57.45%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8784 87.84%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.7856 78.56%
Acute Oral Toxicity (c) III 0.6171 61.71%
Estrogen receptor binding + 0.7323 73.23%
Androgen receptor binding + 0.7976 79.76%
Thyroid receptor binding + 0.6174 61.74%
Glucocorticoid receptor binding + 0.7924 79.24%
Aromatase binding + 0.5860 58.60%
PPAR gamma + 0.6631 66.31%
Honey bee toxicity - 0.7626 76.26%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9092 90.92%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 5.4 nM
 Kd
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.26% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.96% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.84% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.58% 97.09%
CHEMBL2581 P07339 Cathepsin D 95.66% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.14% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 95.03% 93.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.53% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.51% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.19% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.67% 97.25%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.67% 92.94%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.47% 96.77%
CHEMBL4444 P04070 Vitamin K-dependent protein C 87.36% 93.89%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.31% 97.21%
CHEMBL2535 P11166 Glucose transporter 85.50% 98.75%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 85.27% 97.53%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.84% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.94% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.33% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.07% 94.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 81.91% 83.10%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.77% 90.71%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.87% 96.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.78% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 80.36% 91.19%
CHEMBL1902 P62942 FK506-binding protein 1A 80.10% 97.05%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 80.01% 83.00%

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 24795078
LOTUS LTS0063892
wikiData Q105292456