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Ritterazine T

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 d3f2ecf7-4cd5-41cd-ad7a-132fbe30907b
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name
SMILES (Canonical) CC1C2C(CC3(C2(C)O)C4CCC5CC6=NC7=C(CC8CCC9C(C8(C7)C)CC(C2(C9=CC7C2C(C2(O7)CCC(CO2)(C)O)C)C)O)N=C6CC5(C4CC3=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=NC7=C(C[C@@H]8CC[C@@H]9[C@H]([C@]8(C7)C)C[C@H]([C@]2(C9=C[C@H]7[C@@H]2[C@@H]([C@]2(O7)CC[C@](CO2)(C)O)C)C)O)N=C6C[C@@]5([C@H]4CC3=O)C)O[C@@]11CCC(O1)(C)C
InChI InChI=1S/C54H76N2O8/c1-27-44-40(62-53(27)17-15-47(5,59)26-61-53)20-34-31-12-10-29-18-36-38(23-48(29,6)33(31)21-42(57)50(34,44)8)55-37-19-30-11-13-32-35(49(30,7)24-39(37)56-36)22-43(58)52(32)25-41-45(51(52,9)60)28(2)54(63-41)16-14-46(3,4)64-54/h20,27-33,35,40-42,44-45,57,59-60H,10-19,21-26H2,1-9H3/t27-,28-,29-,30-,31+,32+,33+,35-,40-,41-,42+,44-,45-,47-,48-,49-,50+,51-,52-,53+,54+/m0/s1
InChI Key CIJOGBWCKPXFSS-UDTPRALWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C54H76N2O8
Molecular Weight 881.20 g/mol
Exact Mass 880.56016739 g/mol
Topological Polar Surface Area (TPSA) 141.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 7.64
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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CHEMBL258228

2D Structure

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2D Structure of Ritterazine T

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9931 99.31%
Caco-2 - 0.8560 85.60%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5962 59.62%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8356 83.56%
OATP1B3 inhibitior + 0.9318 93.18%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9622 96.22%
P-glycoprotein inhibitior + 0.7578 75.78%
P-glycoprotein substrate + 0.7461 74.61%
CYP3A4 substrate + 0.7556 75.56%
CYP2C9 substrate - 0.8123 81.23%
CYP2D6 substrate - 0.8181 81.81%
CYP3A4 inhibition - 0.8248 82.48%
CYP2C9 inhibition - 0.8682 86.82%
CYP2C19 inhibition - 0.8800 88.00%
CYP2D6 inhibition - 0.8910 89.10%
CYP1A2 inhibition + 0.5777 57.77%
CYP2C8 inhibition + 0.7594 75.94%
CYP inhibitory promiscuity - 0.8124 81.24%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.4921 49.21%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9048 90.48%
Skin irritation - 0.6777 67.77%
Skin corrosion - 0.9319 93.19%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6447 64.47%
Micronuclear - 0.6300 63.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8240 82.40%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.6456 64.56%
Acute Oral Toxicity (c) III 0.6329 63.29%
Estrogen receptor binding + 0.8152 81.52%
Androgen receptor binding + 0.7748 77.48%
Thyroid receptor binding + 0.5606 56.06%
Glucocorticoid receptor binding + 0.7909 79.09%
Aromatase binding + 0.6663 66.63%
PPAR gamma + 0.8042 80.42%
Honey bee toxicity - 0.6988 69.88%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9652 96.52%

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 99.11% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.88% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.00% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.52% 94.45%
CHEMBL1914 P06276 Butyrylcholinesterase 91.70% 95.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.62% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.34% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.58% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.61% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.56% 86.33%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 87.31% 98.99%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.19% 94.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.94% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.05% 92.94%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.57% 82.69%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 83.10% 96.39%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 82.68% 98.46%
CHEMBL2581 P07339 Cathepsin D 82.41% 98.95%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.39% 100.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 81.91% 97.53%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 81.29% 98.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.15% 93.03%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.36% 93.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.19% 92.62%

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 44448190
LOTUS LTS0201181
wikiData Q104959881