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[(16E,18E)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 3-methylbutanoate

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 4ccc2115-1e23-413d-baaf-2df7bdcb7b3c
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name [(16E,18E)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 3-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H45ClN2O9/c1-18(2)12-28(38)44-26-16-27(37)36(6)22-14-21(15-23(41-7)29(22)34)13-19(3)10-9-11-25(42-8)33(40)17-24(43-31(39)35-33)20(4)30-32(26,5)45-30/h9-11,14-15,18,20,24-26,30,40H,12-13,16-17H2,1-8H3,(H,35,39)/b11-9+,19-10+
InChI Key BGEJBAMYTJMJPW-CQZKQNGQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H45ClN2O9
Molecular Weight 649.20 g/mol
Exact Mass 648.2813587 g/mol
Topological Polar Surface Area (TPSA) 136.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 4.71
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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BGEJBAMYTJMJPW-CQZKQNGQSA-N

2D Structure

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2D Structure of [(16E,18E)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 3-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9384 93.84%
Caco-2 - 0.7961 79.61%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Lysosomes 0.4785 47.85%
OATP2B1 inhibitior - 0.5621 56.21%
OATP1B1 inhibitior + 0.8275 82.75%
OATP1B3 inhibitior + 0.9328 93.28%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9919 99.19%
P-glycoprotein inhibitior + 0.8353 83.53%
P-glycoprotein substrate + 0.7905 79.05%
CYP3A4 substrate + 0.7367 73.67%
CYP2C9 substrate - 0.8078 80.78%
CYP2D6 substrate - 0.8492 84.92%
CYP3A4 inhibition - 0.8876 88.76%
CYP2C9 inhibition - 0.8702 87.02%
CYP2C19 inhibition - 0.8496 84.96%
CYP2D6 inhibition - 0.9052 90.52%
CYP1A2 inhibition - 0.8733 87.33%
CYP2C8 inhibition + 0.6147 61.47%
CYP inhibitory promiscuity - 0.7230 72.30%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7200 72.00%
Carcinogenicity (trinary) Non-required 0.4443 44.43%
Eye corrosion - 0.9812 98.12%
Eye irritation - 0.9372 93.72%
Skin irritation - 0.7661 76.61%
Skin corrosion - 0.9177 91.77%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6768 67.68%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.5552 55.52%
skin sensitisation - 0.8363 83.63%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7825 78.25%
Acute Oral Toxicity (c) III 0.5811 58.11%
Estrogen receptor binding + 0.7894 78.94%
Androgen receptor binding + 0.7356 73.56%
Thyroid receptor binding + 0.6343 63.43%
Glucocorticoid receptor binding + 0.8022 80.22%
Aromatase binding + 0.6943 69.43%
PPAR gamma + 0.7923 79.23%
Honey bee toxicity - 0.6206 62.06%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9916 99.16%

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 99.35% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.18% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.03% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.74% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.63% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.28% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.77% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.70% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.30% 95.89%
CHEMBL4208 P20618 Proteasome component C5 89.08% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.34% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 87.27% 94.73%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 87.26% 100.00%
CHEMBL2581 P07339 Cathepsin D 86.92% 98.95%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.42% 89.50%
CHEMBL1914 P06276 Butyrylcholinesterase 85.60% 95.00%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 83.89% 96.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.59% 96.90%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.62% 96.47%
CHEMBL1937 Q92769 Histone deacetylase 2 81.46% 94.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.86% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.62% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 80.39% 91.19%
CHEMBL2535 P11166 Glucose transporter 80.05% 98.75%

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 5477087
LOTUS LTS0175341
wikiData Q104935470