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ritterazine U

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 4e9d5e45-1358-45c7-b66b-05b3c7e7d321
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name
SMILES (Canonical) CC1C2C(CC3(C2(C)O)C4CCC5CC6=C(CC5(C4CC3=O)C)N=C7CC8CCC9C(C8(CC7=N6)C)CC(=O)C2(C9(CC3C2C(C2(O3)CCC(CO2)(C)O)C)O)C)OC11CCC(O1)(C)C
SMILES (Isomeric) C[C@H]1[C@H]2[C@H](C[C@]3([C@@]2(C)O)[C@@H]4CC[C@H]5CC6=C(C[C@@]5([C@H]4CC3=O)C)N=C7C[C@@H]8CC[C@@H]9[C@H]([C@]8(CC7=N6)C)CC(=O)[C@]2([C@@]9(C[C@H]3[C@@H]2[C@@H]([C@]2(O3)CC[C@](CO2)(C)O)C)O)C)O[C@@]11CCC(O1)(C)C
InChI InChI=1S/C54H76N2O9/c1-27-43-40(63-53(27)17-15-46(5,59)26-62-53)25-52(61)32-13-11-30-19-36-38(23-48(30,7)34(32)20-41(57)49(43,52)8)56-35-18-29-10-12-31-33(47(29,6)22-37(35)55-36)21-42(58)51(31)24-39-44(50(51,9)60)28(2)54(64-39)16-14-45(3,4)65-54/h27-34,39-40,43-44,59-61H,10-26H2,1-9H3/t27-,28-,29-,30-,31+,32+,33-,34+,39-,40-,43-,44-,46-,47-,48-,49+,50-,51-,52-,53+,54+/m0/s1
InChI Key XCBOGMXPSZYSDQ-DGXHQVONSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C54H76N2O9
Molecular Weight 897.20 g/mol
Exact Mass 896.55508201 g/mol
Topological Polar Surface Area (TPSA) 158.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 7.04
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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CHEMBL402518

2D Structure

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2D Structure of ritterazine U

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9773 97.73%
Caco-2 - 0.8530 85.30%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.5422 54.22%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8651 86.51%
OATP1B3 inhibitior + 0.8934 89.34%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.5364 53.64%
BSEP inhibitior + 0.9519 95.19%
P-glycoprotein inhibitior + 0.7541 75.41%
P-glycoprotein substrate + 0.6900 69.00%
CYP3A4 substrate + 0.7318 73.18%
CYP2C9 substrate - 0.7925 79.25%
CYP2D6 substrate - 0.8128 81.28%
CYP3A4 inhibition - 0.8086 80.86%
CYP2C9 inhibition - 0.9168 91.68%
CYP2C19 inhibition - 0.8953 89.53%
CYP2D6 inhibition - 0.9353 93.53%
CYP1A2 inhibition - 0.6658 66.58%
CYP2C8 inhibition + 0.6467 64.67%
CYP inhibitory promiscuity - 0.9415 94.15%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5861 58.61%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9024 90.24%
Skin irritation - 0.7485 74.85%
Skin corrosion - 0.9324 93.24%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3794 37.94%
Micronuclear - 0.6200 62.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8654 86.54%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.7776 77.76%
Acute Oral Toxicity (c) III 0.6088 60.88%
Estrogen receptor binding + 0.7937 79.37%
Androgen receptor binding + 0.7761 77.61%
Thyroid receptor binding + 0.5693 56.93%
Glucocorticoid receptor binding + 0.7615 76.15%
Aromatase binding + 0.6638 66.38%
PPAR gamma + 0.7950 79.50%
Honey bee toxicity - 0.7270 72.70%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6700 67.00%
Fish aquatic toxicity + 0.9148 91.48%

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
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 95.56% 98.99%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.88% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.84% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.56% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.83% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.05% 96.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.33% 91.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.24% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.19% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.96% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.77% 86.33%
CHEMBL1914 P06276 Butyrylcholinesterase 85.09% 95.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 84.65% 96.39%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.49% 95.56%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 83.88% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.64% 95.89%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 82.27% 98.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.77% 96.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.73% 93.04%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.31% 93.03%
CHEMBL2581 P07339 Cathepsin D 81.01% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.60% 92.62%
CHEMBL1937 Q92769 Histone deacetylase 2 80.48% 94.75%
CHEMBL1871 P10275 Androgen Receptor 80.28% 96.43%

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.
There are no matching plants.

Cross-Links

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PubChem 44448191
LOTUS LTS0196629
wikiData Q105324871