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ritterazine Z

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 d38343e3-163c-4c3b-97ca-3b280320969b
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name
SMILES (Canonical) CC1C(C2(C(C3C(CC4C3(CO2)C(=O)CC5C4CCC6C5(CC7=C(C6)N=C8CC9(C(CCC2C9CC(=O)C22CC3C(C2(C)O)C(C2(O3)CCC(O2)(C)C)C)CC8=N7)C)C)O)C)OC1(C)C)C
SMILES (Isomeric) C[C@H]1[C@H](C(O[C@]12[C@@H]([C@H]3[C@H](C[C@H]4[C@]3(CO2)C(=O)C[C@@H]5[C@H]4CC[C@@H]6[C@@]5(CC7=C(C6)N=C8C[C@]9([C@@H](CC[C@@H]1[C@@H]9CC(=O)[C@]11C[C@H]2[C@@H]([C@]1(C)O)[C@@H]([C@@]1(O2)CCC(O1)(C)C)C)CC8=N7)C)C)O)C)(C)C)C
InChI InChI=1S/C56H80N2O8/c1-27-28(2)56(66-49(27,7)8)30(4)46-42(59)20-36-33-14-12-31-18-38-40(23-50(31,9)35(33)21-44(60)53(36,46)26-63-56)57-39-19-32-13-15-34-37(51(32,10)24-41(39)58-38)22-45(61)54(34)25-43-47(52(54,11)62)29(3)55(64-43)17-16-48(5,6)65-55/h27-37,42-43,46-47,59,62H,12-26H2,1-11H3/t27-,28+,29+,30-,31+,32+,33-,34-,35-,36-,37+,42+,43+,46+,47+,50+,51+,52+,53-,54+,55-,56+/m1/s1
InChI Key QSCKRUYEBHRPQD-NVSSAJJJSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C56H80N2O8
Molecular Weight 909.20 g/mol
Exact Mass 908.59146751 g/mol
Topological Polar Surface Area (TPSA) 137.00 Ų
XlogP 7.30
Atomic LogP (AlogP) 8.42
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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CHEMBL402925

2D Structure

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2D Structure of ritterazine Z

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9847 98.47%
Caco-2 - 0.8562 85.62%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6294 62.94%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8399 83.99%
OATP1B3 inhibitior + 0.9005 90.05%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.5614 56.14%
BSEP inhibitior + 0.9568 95.68%
P-glycoprotein inhibitior + 0.7548 75.48%
P-glycoprotein substrate + 0.7627 76.27%
CYP3A4 substrate + 0.7519 75.19%
CYP2C9 substrate - 0.6141 61.41%
CYP2D6 substrate - 0.8052 80.52%
CYP3A4 inhibition - 0.7661 76.61%
CYP2C9 inhibition - 0.9135 91.35%
CYP2C19 inhibition - 0.8973 89.73%
CYP2D6 inhibition - 0.9320 93.20%
CYP1A2 inhibition - 0.7252 72.52%
CYP2C8 inhibition + 0.7066 70.66%
CYP inhibitory promiscuity - 0.9459 94.59%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6136 61.36%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9034 90.34%
Skin irritation - 0.7591 75.91%
Skin corrosion - 0.9327 93.27%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3596 35.96%
Micronuclear - 0.5900 59.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8656 86.56%
Respiratory toxicity + 0.9556 95.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.7577 75.77%
Acute Oral Toxicity (c) III 0.5924 59.24%
Estrogen receptor binding + 0.7949 79.49%
Androgen receptor binding + 0.7735 77.35%
Thyroid receptor binding + 0.5689 56.89%
Glucocorticoid receptor binding + 0.7783 77.83%
Aromatase binding + 0.6660 66.60%
PPAR gamma + 0.8155 81.55%
Honey bee toxicity - 0.6306 63.06%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9333 93.33%

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 97.31% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.51% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.74% 99.23%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.52% 92.94%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.13% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.03% 100.00%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 91.83% 98.99%
CHEMBL259 P32245 Melanocortin receptor 4 89.06% 95.38%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.13% 96.38%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.10% 82.69%
CHEMBL1937 Q92769 Histone deacetylase 2 87.61% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.19% 97.09%
CHEMBL1871 P10275 Androgen Receptor 86.48% 96.43%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 86.47% 88.42%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 86.02% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.01% 94.45%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 84.36% 96.39%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.72% 96.90%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 83.52% 98.46%
CHEMBL275 Q07343 Phosphodiesterase 4B 83.40% 98.18%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.29% 92.62%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.90% 93.04%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 82.78% 98.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 82.65% 97.53%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.56% 94.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.45% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.04% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.92% 86.33%
CHEMBL2581 P07339 Cathepsin D 80.83% 98.95%

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 44448145
LOTUS LTS0053540
wikiData Q105226866