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(2S,14S,28S)-28-hydroxy-1,4,11,20-tetrazaheptacyclo[13.11.1.12,14.03,12.05,10.019,27.021,26]octacosa-3(12),4,7,9,15(27),17,19,21,23,25-decaene-6,16-dione

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 496eab56-05db-4637-af60-1428f341bb36
Taxonomy Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives
IUPAC Name (2S,14S,28S)-28-hydroxy-1,4,11,20-tetrazaheptacyclo[13.11.1.12,14.03,12.05,10.019,27.021,26]octacosa-3(12),4,7,9,15(27),17,19,21,23,25-decaene-6,16-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H16N4O3/c29-17-9-8-14-22-19(17)11-10-15-21(27-20-13(26-15)5-3-7-18(20)30)23(24(11)31)28(22)16-6-2-1-4-12(16)25-14/h1-9,11,23-24,26,31H,10H2/t11-,23-,24-/m0/s1
InChI Key BKYBNQLYGVMYEN-GZNLOQRSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H16N4O3
Molecular Weight 408.40 g/mol
Exact Mass 408.12224039 g/mol
Topological Polar Surface Area (TPSA) 94.40 Ų
XlogP 0.90
Atomic LogP (AlogP) 2.29
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,14S,28S)-28-hydroxy-1,4,11,20-tetrazaheptacyclo[13.11.1.12,14.03,12.05,10.019,27.021,26]octacosa-3(12),4,7,9,15(27),17,19,21,23,25-decaene-6,16-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9940 99.40%
Caco-2 - 0.8098 80.98%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Mitochondria 0.7844 78.44%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9244 92.44%
OATP1B3 inhibitior + 0.9472 94.72%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.8033 80.33%
BSEP inhibitior + 0.7304 73.04%
P-glycoprotein inhibitior - 0.5726 57.26%
P-glycoprotein substrate - 0.5228 52.28%
CYP3A4 substrate + 0.6267 62.67%
CYP2C9 substrate - 0.5844 58.44%
CYP2D6 substrate - 0.8158 81.58%
CYP3A4 inhibition - 0.9129 91.29%
CYP2C9 inhibition - 0.8361 83.61%
CYP2C19 inhibition - 0.8407 84.07%
CYP2D6 inhibition - 0.7383 73.83%
CYP1A2 inhibition - 0.5723 57.23%
CYP2C8 inhibition + 0.6626 66.26%
CYP inhibitory promiscuity - 0.8605 86.05%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8830 88.30%
Carcinogenicity (trinary) Non-required 0.6657 66.57%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9792 97.92%
Skin irritation - 0.7864 78.64%
Skin corrosion - 0.9614 96.14%
Ames mutagenesis + 0.6346 63.46%
Human Ether-a-go-go-Related Gene inhibition - 0.6450 64.50%
Micronuclear + 0.9300 93.00%
Hepatotoxicity - 0.6196 61.96%
skin sensitisation - 0.8898 88.98%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6693 66.93%
Acute Oral Toxicity (c) III 0.6566 65.66%
Estrogen receptor binding + 0.6455 64.55%
Androgen receptor binding + 0.6666 66.66%
Thyroid receptor binding - 0.5289 52.89%
Glucocorticoid receptor binding + 0.7933 79.33%
Aromatase binding + 0.6285 62.85%
PPAR gamma + 0.7563 75.63%
Honey bee toxicity - 0.8366 83.66%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity - 0.8035 80.35%

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
CHEMBL255 P29275 Adenosine A2b receptor 96.92% 98.59%
CHEMBL2581 P07339 Cathepsin D 96.75% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 95.40% 93.99%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.18% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.53% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 91.20% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.17% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.90% 93.03%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.24% 85.14%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 86.99% 94.23%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.65% 93.04%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.56% 86.33%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 86.36% 85.11%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.41% 94.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.70% 94.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 83.96% 96.39%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.41% 89.00%
CHEMBL1781 P11387 DNA topoisomerase I 82.63% 97.00%
CHEMBL2535 P11166 Glucose transporter 82.39% 98.75%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.36% 96.67%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.34% 88.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.21% 97.09%
CHEMBL230 P35354 Cyclooxygenase-2 80.41% 89.63%
CHEMBL1914 P06276 Butyrylcholinesterase 80.28% 95.00%

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 53359169
LOTUS LTS0152794
wikiData Q104937828