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[(4Z,6Z,8S,9S,10Z,12S,13R,14S,16R)-13,22-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,19,20-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22)-pentaen-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 ce2c3eb5-b238-4a61-9b39-4753fafcd339
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name [(4Z,6Z,8S,9S,10Z,12S,13R,14S,16R)-13,22-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,19,20-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22)-pentaen-9-yl] carbamate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H38N2O9/c1-14-10-18-24(33)19(13-20(31)25(18)34)30-27(35)15(2)8-7-9-21(37-5)26(39-28(29)36)17(4)12-16(3)23(32)22(11-14)38-6/h7-9,12-14,16,21-23,26,32-33H,10-11H2,1-6H3,(H2,29,36)(H,30,35)/b9-7-,15-8-,17-12-/t14-,16+,21+,22+,23-,26+/m1/s1
InChI Key AFFSZNHAULCEKY-COMFZYPVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H38N2O9
Molecular Weight 546.60 g/mol
Exact Mass 546.25773079 g/mol
Topological Polar Surface Area (TPSA) 174.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 2.32
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(4Z,6Z,8S,9S,10Z,12S,13R,14S,16R)-13,22-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,19,20-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22)-pentaen-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 + 0.8780 87.80%
Caco-2 - 0.7657 76.57%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.5153 51.53%
OATP2B1 inhibitior - 0.8580 85.80%
OATP1B1 inhibitior + 0.8952 89.52%
OATP1B3 inhibitior + 0.9334 93.34%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9416 94.16%
P-glycoprotein inhibitior + 0.9006 90.06%
P-glycoprotein substrate + 0.9205 92.05%
CYP3A4 substrate + 0.7015 70.15%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8794 87.94%
CYP3A4 inhibition - 0.9020 90.20%
CYP2C9 inhibition - 0.8420 84.20%
CYP2C19 inhibition - 0.8059 80.59%
CYP2D6 inhibition - 0.9017 90.17%
CYP1A2 inhibition - 0.8124 81.24%
CYP2C8 inhibition + 0.5568 55.68%
CYP inhibitory promiscuity - 0.9658 96.58%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5500 55.00%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.9428 94.28%
Skin irritation - 0.7795 77.95%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6370 63.70%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5961 59.61%
skin sensitisation - 0.8661 86.61%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7190 71.90%
Acute Oral Toxicity (c) III 0.7489 74.89%
Estrogen receptor binding + 0.7431 74.31%
Androgen receptor binding + 0.8183 81.83%
Thyroid receptor binding + 0.5784 57.84%
Glucocorticoid receptor binding + 0.8604 86.04%
Aromatase binding + 0.5264 52.64%
PPAR gamma + 0.7682 76.82%
Honey bee toxicity - 0.5925 59.25%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.7835 78.35%

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 98.92% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.78% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.61% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.30% 96.77%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.22% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.21% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.02% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.32% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.13% 94.45%
CHEMBL2581 P07339 Cathepsin D 87.87% 98.95%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 87.56% 92.68%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.90% 97.25%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.13% 93.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.76% 100.00%
CHEMBL204 P00734 Thrombin 85.56% 96.01%
CHEMBL340 P08684 Cytochrome P450 3A4 85.49% 91.19%
CHEMBL1937 Q92769 Histone deacetylase 2 83.39% 94.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.82% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.53% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.09% 95.89%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.78% 96.67%
CHEMBL3038469 P24941 CDK2/Cyclin A 80.23% 91.38%

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 101350348
LOTUS LTS0011267
wikiData Q104911155