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Nilotinin M4

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 e4c3c643-f640-42ea-a8f6-a73b20acec72
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 2-[[(11R,12S,13R,31R,33S)-4,5,18,19,20,23,24,25,38,39-decahydroxy-9,15,28,35-tetraoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(40),3,5,7,16,18,20,22,24,26,36,38-dodecaen-6-yl]oxy]-3,4,5-trihydroxybenzoic acid
SMILES (Canonical) C1C2C(C(C3C(O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C=C5C(=O)O3)OC6=C(C(=C(C=C6C(=O)O)O)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
SMILES (Isomeric) C1[C@@H]2[C@H]([C@@H]([C@@H]3[C@@H](O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C=C5C(=O)O3)OC6=C(C(=C(C=C6C(=O)O)O)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
InChI InChI=1S/C48H32O31/c49-16-1-10(2-17(50)27(16)55)43(67)77-40-39-24(9-72-45(69)12-5-19(52)29(57)33(61)25(12)26-13(46(70)76-39)6-20(53)30(58)34(26)62)75-48-41(40)78-47(71)15-8-23(74-37-14(42(65)66)7-21(54)31(59)35(37)63)32(60)36(64)38(15)73-22-4-11(44(68)79-48)3-18(51)28(22)56/h1-8,24,39-41,48-64H,9H2,(H,65,66)/t24-,39-,40+,41-,48+/m1/s1
InChI Key YIECMEYDMBZCPR-AAUHFVRHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C48H32O31
Molecular Weight 1104.70 g/mol
Exact Mass 1104.09275422 g/mol
Topological Polar Surface Area (TPSA) 520.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.97
H-Bond Acceptor 30
H-Bond Donor 17
Rotatable Bonds 5

Synonyms

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CHEMBL1096301

2D Structure

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2D Structure of Nilotinin M4

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6260 62.60%
Caco-2 - 0.8729 87.29%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6215 62.15%
OATP2B1 inhibitior - 0.7101 71.01%
OATP1B1 inhibitior + 0.7764 77.64%
OATP1B3 inhibitior + 0.9124 91.24%
MATE1 inhibitior - 0.6400 64.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8391 83.91%
P-glycoprotein inhibitior + 0.7431 74.31%
P-glycoprotein substrate + 0.6013 60.13%
CYP3A4 substrate + 0.6664 66.64%
CYP2C9 substrate - 0.7893 78.93%
CYP2D6 substrate - 0.8685 86.85%
CYP3A4 inhibition - 0.8556 85.56%
CYP2C9 inhibition - 0.8626 86.26%
CYP2C19 inhibition - 0.8499 84.99%
CYP2D6 inhibition - 0.9371 93.71%
CYP1A2 inhibition - 0.8350 83.50%
CYP2C8 inhibition + 0.8350 83.50%
CYP inhibitory promiscuity - 0.9047 90.47%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6996 69.96%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.8855 88.55%
Skin irritation - 0.7725 77.25%
Skin corrosion - 0.9531 95.31%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7089 70.89%
Micronuclear + 0.7933 79.33%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8273 82.73%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.7853 78.53%
Acute Oral Toxicity (c) III 0.5277 52.77%
Estrogen receptor binding + 0.7632 76.32%
Androgen receptor binding + 0.7331 73.31%
Thyroid receptor binding + 0.5437 54.37%
Glucocorticoid receptor binding + 0.5457 54.57%
Aromatase binding + 0.5626 56.26%
PPAR gamma + 0.7164 71.64%
Honey bee toxicity - 0.7320 73.20%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.8919 89.19%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.37% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.44% 91.11%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 96.98% 83.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.35% 99.23%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.53% 95.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.16% 99.15%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 93.65% 94.42%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.54% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.26% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.25% 94.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 92.01% 95.50%
CHEMBL3194 P02766 Transthyretin 91.46% 90.71%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 90.71% 83.57%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.57% 93.40%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.41% 97.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.66% 95.56%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 85.51% 96.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 85.49% 97.31%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.06% 96.95%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 84.94% 95.78%
CHEMBL2581 P07339 Cathepsin D 84.22% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 83.30% 91.19%
CHEMBL230 P35354 Cyclooxygenase-2 82.36% 89.63%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.35% 97.09%
CHEMBL1811 P34995 Prostanoid EP1 receptor 81.00% 95.71%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 80.77% 95.52%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Tamarix senegalensis

Cross-Links

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PubChem 46833715
NPASS NPC260521
ChEMBL CHEMBL1096301
LOTUS LTS0180282
wikiData Q105348781