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17-[5-[(3-chloro-1H-pyrrole-2-carbonyl)amino]-4-hydroxy-6-methyloxan-2-yl]oxy-3,22-diethyl-23-hydroxy-6,8,18-trimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,10,14,23-pentaene-4-carboxylic acid

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 0bde8549-abab-4799-ac80-2eab324ca8e5
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name 17-[5-[(3-chloro-1H-pyrrole-2-carbonyl)amino]-4-hydroxy-6-methyloxan-2-yl]oxy-3,22-diethyl-23-hydroxy-6,8,18-trimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,10,14,23-pentaene-4-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H57ClN2O10/c1-7-26-21-45-39(51)34(42(55)58-45)38(50)44(8-2)27(12-10-9-11-23(3)20-43(45,6)22-29(26)41(53)54)14-15-28-30(44)16-13-24(4)37(28)57-33-19-32(49)35(25(5)56-33)48-40(52)36-31(46)17-18-47-36/h9-10,14-15,17-18,20,22,24-28,30,32-33,35,37,47,49-50H,7-8,11-13,16,19,21H2,1-6H3,(H,48,52)(H,53,54)
InChI Key LSANQCYQTPFAGU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H57ClN2O10
Molecular Weight 821.40 g/mol
Exact Mass 820.3701737 g/mol
Topological Polar Surface Area (TPSA) 184.00 Ų
XlogP 7.60
Atomic LogP (AlogP) 7.31
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-[5-[(3-chloro-1H-pyrrole-2-carbonyl)amino]-4-hydroxy-6-methyloxan-2-yl]oxy-3,22-diethyl-23-hydroxy-6,8,18-trimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,10,14,23-pentaene-4-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9752 97.52%
Caco-2 - 0.8551 85.51%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5322 53.22%
OATP2B1 inhibitior - 0.8582 85.82%
OATP1B1 inhibitior + 0.7965 79.65%
OATP1B3 inhibitior + 0.9042 90.42%
MATE1 inhibitior - 0.8272 82.72%
OCT2 inhibitior - 0.8322 83.22%
BSEP inhibitior + 0.9946 99.46%
P-glycoprotein inhibitior + 0.7811 78.11%
P-glycoprotein substrate + 0.8130 81.30%
CYP3A4 substrate + 0.7558 75.58%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8705 87.05%
CYP3A4 inhibition + 0.5517 55.17%
CYP2C9 inhibition - 0.6869 68.69%
CYP2C19 inhibition - 0.6186 61.86%
CYP2D6 inhibition - 0.8527 85.27%
CYP1A2 inhibition - 0.6939 69.39%
CYP2C8 inhibition + 0.8036 80.36%
CYP inhibitory promiscuity + 0.5443 54.43%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Danger 0.4496 44.96%
Eye corrosion - 0.9843 98.43%
Eye irritation - 0.9149 91.49%
Skin irritation - 0.7225 72.25%
Skin corrosion - 0.9190 91.90%
Ames mutagenesis - 0.5854 58.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3836 38.36%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.6420 64.20%
skin sensitisation - 0.8331 83.31%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7534 75.34%
Acute Oral Toxicity (c) III 0.5800 58.00%
Estrogen receptor binding + 0.8416 84.16%
Androgen receptor binding + 0.7413 74.13%
Thyroid receptor binding + 0.5952 59.52%
Glucocorticoid receptor binding + 0.7299 72.99%
Aromatase binding + 0.6042 60.42%
PPAR gamma + 0.7839 78.39%
Honey bee toxicity - 0.6231 62.31%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9927 99.27%

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 99.39% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.50% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.30% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.85% 96.38%
CHEMBL221 P23219 Cyclooxygenase-1 96.15% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.98% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.94% 95.56%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 94.78% 95.64%
CHEMBL4208 P20618 Proteasome component C5 93.89% 90.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 93.61% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.63% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.95% 97.25%
CHEMBL2581 P07339 Cathepsin D 90.39% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.38% 96.61%
CHEMBL3401 O75469 Pregnane X receptor 90.35% 94.73%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.22% 97.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.15% 96.77%
CHEMBL5957 P21589 5'-nucleotidase 85.62% 97.78%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.71% 93.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.00% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.59% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 82.67% 91.19%
CHEMBL299 P17252 Protein kinase C alpha 81.94% 98.03%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.57% 96.21%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 81.51% 95.58%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.72% 96.47%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.31% 96.90%
CHEMBL5028 O14672 ADAM10 80.04% 97.50%

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 76181155
LOTUS LTS0154626
wikiData Q104171269