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(19-Formyl-20,22-dihydroxy-8,13,14-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-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 94ff7088-1850-4663-b3b9-82dfc2bf82d9
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name (19-formyl-20,22-dihydroxy-8,13,14-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl) carbamate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H42N2O9/c1-16-11-20-21(15-33)23(34)14-22(26(20)35)32-29(36)17(2)9-8-10-24(38-5)28(41-30(31)37)19(4)13-18(3)27(40-7)25(12-16)39-6/h8-10,13-16,18,24-25,27-28,34-35H,11-12H2,1-7H3,(H2,31,37)(H,32,36)
InChI Key HQFCNCFMYXBIIK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H42N2O9
Molecular Weight 574.70 g/mol
Exact Mass 574.28903092 g/mol
Topological Polar Surface Area (TPSA) 167.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 4.02
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (19-Formyl-20,22-dihydroxy-8,13,14-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-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 + 0.8286 82.86%
Caco-2 - 0.7660 76.60%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.4638 46.38%
OATP2B1 inhibitior - 0.8494 84.94%
OATP1B1 inhibitior + 0.8393 83.93%
OATP1B3 inhibitior + 0.9299 92.99%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9275 92.75%
P-glycoprotein inhibitior + 0.8926 89.26%
P-glycoprotein substrate + 0.8644 86.44%
CYP3A4 substrate + 0.6933 69.33%
CYP2C9 substrate - 0.5905 59.05%
CYP2D6 substrate - 0.8725 87.25%
CYP3A4 inhibition - 0.9115 91.15%
CYP2C9 inhibition - 0.8419 84.19%
CYP2C19 inhibition - 0.8013 80.13%
CYP2D6 inhibition - 0.8921 89.21%
CYP1A2 inhibition - 0.7596 75.96%
CYP2C8 inhibition + 0.6566 65.66%
CYP inhibitory promiscuity - 0.9654 96.54%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6096 60.96%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9481 94.81%
Skin irritation - 0.8045 80.45%
Skin corrosion - 0.9391 93.91%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4552 45.52%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8649 86.49%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.8010 80.10%
Acute Oral Toxicity (c) III 0.6435 64.35%
Estrogen receptor binding + 0.7509 75.09%
Androgen receptor binding + 0.7718 77.18%
Thyroid receptor binding + 0.5896 58.96%
Glucocorticoid receptor binding + 0.8759 87.59%
Aromatase binding + 0.5986 59.86%
PPAR gamma + 0.7938 79.38%
Honey bee toxicity - 0.7187 71.87%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9358 93.58%

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 98.82% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.72% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.90% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 95.10% 92.94%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 94.91% 98.11%
CHEMBL1913 P09619 Platelet-derived growth factor receptor beta 94.45% 95.70%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.34% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.82% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.55% 91.07%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 90.97% 94.80%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.87% 85.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.36% 93.03%
CHEMBL340 P08684 Cytochrome P450 3A4 87.90% 91.19%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 87.33% 85.11%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.21% 91.03%
CHEMBL2581 P07339 Cathepsin D 86.69% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.68% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.42% 96.77%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 84.33% 95.64%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.31% 93.40%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.55% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.24% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 83.05% 94.75%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 83.03% 83.65%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.53% 96.21%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.08% 94.08%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 82.07% 86.00%
CHEMBL3474 P14555 Phospholipase A2 group IIA 81.95% 94.05%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 81.42% 94.42%
CHEMBL3038469 P24941 CDK2/Cyclin A 81.01% 91.38%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.63% 96.95%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.33% 97.28%

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 163039052
LOTUS LTS0266046
wikiData Q104168255