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(3R,6R,7Z,13R,16S,17S,21R,22R)-17-[(2S,4R,5S,6R)-5-[(2R,4R,5S,6R)-5-(3-chloro-6-hydroxy-2-methylbenzoyl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-26-hydroxy-3,22-dimethyl-23,28-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25-tetraene-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 956b4321-b9b4-4881-8c9a-d3e3f969bf1c
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (3R,6R,7Z,13R,16S,17S,21R,22R)-17-[(2S,4R,5S,6R)-5-[(2R,4R,5S,6R)-5-(3-chloro-6-hydroxy-2-methylbenzoyl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-26-hydroxy-3,22-dimethyl-23,28-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25-tetraene-4-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C49H61ClO16/c1-23-22-49-28(19-30(23)44(55)56)12-9-7-6-8-11-27-15-16-29-31(48(27,5)47(59)65-42(43(49)54)46(58)66-49)13-10-14-36(29)62-37-20-34(52)40(25(3)60-37)63-38-21-35(53)41(26(4)61-38)64-45(57)39-24(2)32(50)17-18-33(39)51/h9,12,15-19,23,25-29,31,34-38,40-41,51-53,58H,6-8,10-11,13-14,20-22H2,1-5H3,(H,55,56)/b12-9-/t23-,25-,26-,27-,28-,29+,31-,34-,35-,36+,37-,38-,40-,41-,48-,49?/m1/s1
InChI Key NDULHAIMRMRORL-XRIHGTRMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H61ClO16
Molecular Weight 941.40 g/mol
Exact Mass 940.3648135 g/mol
Topological Polar Surface Area (TPSA) 234.00 Ų
XlogP 8.00
Atomic LogP (AlogP) 6.66
H-Bond Acceptor 15
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 (3R,6R,7Z,13R,16S,17S,21R,22R)-17-[(2S,4R,5S,6R)-5-[(2R,4R,5S,6R)-5-(3-chloro-6-hydroxy-2-methylbenzoyl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-26-hydroxy-3,22-dimethyl-23,28-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25-tetraene-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 + 0.9882 98.82%
Caco-2 - 0.8625 86.25%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7924 79.24%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7883 78.83%
OATP1B3 inhibitior + 0.8187 81.87%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9736 97.36%
P-glycoprotein inhibitior + 0.7520 75.20%
P-glycoprotein substrate + 0.7355 73.55%
CYP3A4 substrate + 0.7539 75.39%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8767 87.67%
CYP3A4 inhibition - 0.7357 73.57%
CYP2C9 inhibition - 0.6993 69.93%
CYP2C19 inhibition - 0.7451 74.51%
CYP2D6 inhibition - 0.8237 82.37%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition + 0.7822 78.22%
CYP inhibitory promiscuity - 0.7537 75.37%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8019 80.19%
Carcinogenicity (trinary) Danger 0.6241 62.41%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9040 90.40%
Skin irritation - 0.6013 60.13%
Skin corrosion - 0.9126 91.26%
Ames mutagenesis - 0.5854 58.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7211 72.11%
Micronuclear - 0.7100 71.00%
Hepatotoxicity + 0.6170 61.70%
skin sensitisation - 0.8432 84.32%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7102 71.02%
Acute Oral Toxicity (c) III 0.3894 38.94%
Estrogen receptor binding + 0.8514 85.14%
Androgen receptor binding + 0.7481 74.81%
Thyroid receptor binding + 0.5391 53.91%
Glucocorticoid receptor binding + 0.7198 71.98%
Aromatase binding + 0.5847 58.47%
PPAR gamma + 0.7895 78.95%
Honey bee toxicity - 0.6458 64.58%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5551 55.51%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.48% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.17% 91.11%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 95.69% 83.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.03% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.12% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.75% 95.56%
CHEMBL4208 P20618 Proteasome component C5 92.33% 90.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.33% 99.15%
CHEMBL221 P23219 Cyclooxygenase-1 92.06% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 91.61% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.34% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 89.31% 94.73%
CHEMBL1914 P06276 Butyrylcholinesterase 89.28% 95.00%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 88.25% 97.53%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.95% 94.08%
CHEMBL2581 P07339 Cathepsin D 86.41% 98.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.89% 97.14%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.76% 95.50%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.29% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 83.30% 92.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.21% 93.56%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 82.71% 95.34%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.71% 97.33%
CHEMBL3238 P23786 Carnitine palmitoyltransferase 2 81.41% 94.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.08% 89.00%

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 6450110
LOTUS LTS0268328
wikiData Q105177723