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9-hydroxyl-K252c

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 161515d0-306f-4d39-9af9-b532c2f5ec7f
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
IUPAC Name 19-hydroxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-12-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H13N3O2/c24-9-5-6-14-11(7-9)15-12-8-21-20(25)17(12)16-10-3-1-2-4-13(10)22-19(16)18(15)23-14/h1-7,22-24H,8H2,(H,21,25)
InChI Key ZRXIUWDFOIRCIZ-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C20H13N3O2
Molecular Weight 327.30 g/mol
Exact Mass 327.100776666 g/mol
Topological Polar Surface Area (TPSA) 80.90 Ų
XlogP 3.30
Atomic LogP (AlogP) 3.90
H-Bond Acceptor 2
H-Bond Donor 4
Rotatable Bonds 0

Synonyms

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19-hydroxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-12-one
19-hydroxy-3,13,23-triazahexacyclo(14.7.0.02,10.04,9.011,15.017,22)tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-12-one
RefChem:107960
CHEMBL4284524
CHEBI:209130
BDBM50465332

2D Structure

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2D Structure of 9-hydroxyl-K252c

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9945 99.45%
Caco-2 - 0.6197 61.97%
Blood Brain Barrier + 0.8379 83.79%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7300 73.00%
OATP2B1 inhibitior - 0.5742 57.42%
OATP1B1 inhibitior + 0.8748 87.48%
OATP1B3 inhibitior + 0.9506 95.06%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7438 74.38%
P-glycoprotein inhibitior - 0.8472 84.72%
P-glycoprotein substrate - 0.6212 62.12%
CYP3A4 substrate + 0.5580 55.80%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8653 86.53%
CYP3A4 inhibition - 0.8879 88.79%
CYP2C9 inhibition - 0.7128 71.28%
CYP2C19 inhibition - 0.8592 85.92%
CYP2D6 inhibition - 0.7761 77.61%
CYP1A2 inhibition + 0.8846 88.46%
CYP2C8 inhibition + 0.5935 59.35%
CYP inhibitory promiscuity - 0.5870 58.70%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6208 62.08%
Eye corrosion - 0.9930 99.30%
Eye irritation - 0.8198 81.98%
Skin irritation - 0.8135 81.35%
Skin corrosion - 0.9649 96.49%
Ames mutagenesis + 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7570 75.70%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8833 88.33%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.6688 66.88%
Acute Oral Toxicity (c) III 0.4944 49.44%
Estrogen receptor binding + 0.8407 84.07%
Androgen receptor binding + 0.8614 86.14%
Thyroid receptor binding + 0.5907 59.07%
Glucocorticoid receptor binding + 0.8033 80.33%
Aromatase binding + 0.6795 67.95%
PPAR gamma + 0.9412 94.12%
Honey bee toxicity - 0.8906 89.06%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity - 0.6638 66.38%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 740 nM
 IC50
 via Super-PRED
CHEMBL299 P17252 Protein kinase C alpha 980 nM
 IC50
 via Super-PRED
CHEMBL2973 O75116 Rho-associated protein kinase 2 5.7 nM
340 nM
 IC50
IC50
 via Super-PRED
via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.50% 91.11%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 98.49% 81.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.74% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.74% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.70% 93.99%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.47% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.21% 89.00%
CHEMBL2535 P11166 Glucose transporter 93.75% 98.75%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 92.56% 92.67%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 92.28% 91.71%
CHEMBL255 P29275 Adenosine A2b receptor 91.26% 98.59%
CHEMBL1951 P21397 Monoamine oxidase A 89.51% 91.49%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 89.48% 91.79%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 87.73% 95.64%
CHEMBL3310 Q96DB2 Histone deacetylase 11 87.65% 88.56%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 87.57% 96.00%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 86.97% 93.24%
CHEMBL1781 P11387 DNA topoisomerase I 86.78% 97.00%
CHEMBL240 Q12809 HERG 85.76% 89.76%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.42% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.96% 96.09%
CHEMBL3553 P29597 Tyrosine-protein kinase TYK2 84.84% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.80% 85.14%
CHEMBL262 P49841 Glycogen synthase kinase-3 beta 84.57% 95.72%
CHEMBL213 P08588 Beta-1 adrenergic receptor 84.17% 95.56%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 83.79% 83.10%
CHEMBL4578 Q14680 Maternal embryonic leucine zipper kinase 83.68% 81.58%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.89% 94.62%

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 139589937
LOTUS LTS0239773
wikiData Q104202735