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CID 22525311

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 c3629075-dfc4-4224-9a9e-28d1a17bf72c
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name N-(3,35-dichloro-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl)-2-hydroxy-3-methylbutanamide
SMILES (Canonical) CC(C)C1C2=NC3=C(O2)C45C(NC6=C(C=CC=C64)C7=C8C(=CC=C7)NC(=C8C9=C(N=C3O9)Cl)Cl)OC2=C5C=C(CC(C(=O)N1)NC(=O)C(C(C)C)O)C=C2
SMILES (Isomeric) CC(C)C1C2=NC3=C(O2)C45C(NC6=C(C=CC=C64)C7=C8C(=CC=C7)NC(=C8C9=C(N=C3O9)Cl)Cl)OC2=C5C=C(CC(C(=O)N1)NC(=O)C(C(C)C)O)C=C2
InChI InChI=1S/C40H34Cl2N6O6/c1-15(2)27-37-46-29-32(54-37)40-20-9-5-8-19(18-7-6-10-22-25(18)26(33(41)43-22)31-34(42)48-38(29)53-31)28(20)47-39(40)52-24-12-11-17(13-21(24)40)14-23(35(50)45-27)44-36(51)30(49)16(3)4/h5-13,15-16,23,27,30,39,43,47,49H,14H2,1-4H3,(H,44,51)(H,45,50)
InChI Key YKBUODYYSZSEIY-UHFFFAOYSA-N
Popularity 34 references in papers

Physical and Chemical Properties

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Molecular Formula C40H34Cl2N6O6
Molecular Weight 765.60 g/mol
Exact Mass 764.1916882 g/mol
Topological Polar Surface Area (TPSA) 168.00 Ų
XlogP 7.60
Atomic LogP (AlogP) 7.11
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

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(2S)-N-[(10S,13S,21S)-3,35-Dichloro-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-hydroxy-3-methylbutanamide
N-(3,35-Dichloro-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl)-2-hydroxy-3-methylbutanamide

2D Structure

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2D Structure of CID 22525311

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9806 98.06%
Caco-2 - 0.8644 86.44%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.4952 49.52%
OATP2B1 inhibitior + 0.8564 85.64%
OATP1B1 inhibitior + 0.8330 83.30%
OATP1B3 inhibitior + 0.9313 93.13%
MATE1 inhibitior - 0.7432 74.32%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9944 99.44%
P-glycoprotein inhibitior + 0.7590 75.90%
P-glycoprotein substrate + 0.8282 82.82%
CYP3A4 substrate + 0.7259 72.59%
CYP2C9 substrate - 0.5936 59.36%
CYP2D6 substrate - 0.8361 83.61%
CYP3A4 inhibition - 0.9314 93.14%
CYP2C9 inhibition - 0.7092 70.92%
CYP2C19 inhibition - 0.6892 68.92%
CYP2D6 inhibition - 0.8434 84.34%
CYP1A2 inhibition - 0.7769 77.69%
CYP2C8 inhibition + 0.8435 84.35%
CYP inhibitory promiscuity + 0.6373 63.73%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7300 73.00%
Carcinogenicity (trinary) Non-required 0.4376 43.76%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9261 92.61%
Skin irritation - 0.7942 79.42%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8384 83.84%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.5675 56.75%
skin sensitisation - 0.8621 86.21%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.4673 46.73%
Acute Oral Toxicity (c) III 0.6390 63.90%
Estrogen receptor binding + 0.7965 79.65%
Androgen receptor binding + 0.8053 80.53%
Thyroid receptor binding + 0.6613 66.13%
Glucocorticoid receptor binding + 0.6941 69.41%
Aromatase binding + 0.6462 64.62%
PPAR gamma + 0.7555 75.55%
Honey bee toxicity - 0.7366 73.66%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5153 51.53%
Fish aquatic toxicity + 0.9478 94.78%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.13% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.66% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.29% 98.95%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 96.56% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.31% 96.09%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 95.78% 85.11%
CHEMBL2094135 Q96BI3 Gamma-secretase 94.82% 98.05%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 94.41% 92.29%
CHEMBL213 P08588 Beta-1 adrenergic receptor 93.36% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.28% 99.23%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 92.43% 92.62%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 91.77% 96.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.40% 96.21%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 91.36% 95.71%
CHEMBL3837 P07711 Cathepsin L 90.58% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.32% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.93% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.66% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.53% 94.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.06% 98.75%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.85% 88.56%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 88.39% 88.42%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 88.10% 96.39%
CHEMBL1801 P00747 Plasminogen 88.08% 92.44%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 87.67% 96.67%
CHEMBL2535 P11166 Glucose transporter 87.51% 98.75%
CHEMBL1293289 P25440 Bromodomain-containing protein 2 87.33% 86.19%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.27% 93.03%
CHEMBL4302 P08183 P-glycoprotein 1 86.43% 92.98%
CHEMBL4073 P09237 Matrix metalloproteinase 7 85.27% 97.56%
CHEMBL3401 O75469 Pregnane X receptor 84.82% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.69% 96.00%
CHEMBL255 P29275 Adenosine A2b receptor 84.61% 98.59%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.52% 95.56%
CHEMBL4530 P00488 Coagulation factor XIII 84.26% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.15% 89.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.15% 96.90%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.49% 89.50%
CHEMBL4015 P41597 C-C chemokine receptor type 2 83.44% 98.57%
CHEMBL4208 P20618 Proteasome component C5 83.37% 90.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.11% 99.15%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.56% 97.50%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 82.56% 96.11%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 82.17% 97.31%
CHEMBL259 P32245 Melanocortin receptor 4 81.83% 95.38%
CHEMBL5028 O14672 ADAM10 81.74% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.10% 86.33%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.59% 85.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.20% 82.69%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.11% 96.77%

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 22525311
LOTUS LTS0023590
wikiData Q105349589