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3-hydroxy-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 7627d189-8b98-4f98-9980-199ed132d3b0
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
IUPAC Name 7-hydroxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H13N3O2/c24-9-5-6-14-11(7-9)16-17-12(8-21-20(17)25)15-10-3-1-2-4-13(10)22-18(15)19(16)23-14/h1-7,22-24H,8H2,(H,21,25)
InChI Key GXZFDXZCJALHRF-UHFFFAOYSA-N
Popularity 4 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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7-hydroxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one
7-hydroxy-3,13,23-triazahexacyclo(14.7.0.02,10.04,9.011,15.017,22)tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one
RefChem:94228
THK01
2226941-26-8
CHEMBL4294912
3-Hydroxy-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one
orb1982601
CHEBI:209141
EX-A8420
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 3-hydroxy-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 - 0.6114 61.14%
Blood Brain Barrier + 0.8379 83.79%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7300 73.00%
OATP2B1 inhibitior - 0.7145 71.45%
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 + 0.6671 66.71%
P-glycoprotein inhibitior - 0.8035 80.35%
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 - 0.5000 50.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6208 62.08%
Eye corrosion - 0.9930 99.30%
Eye irritation - 0.8186 81.86%
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 - 0.7574 75.74%
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 + 0.8585 85.85%
Androgen receptor binding + 0.8614 86.14%
Thyroid receptor binding + 0.5924 59.24%
Glucocorticoid receptor binding + 0.8183 81.83%
Aromatase binding + 0.7770 77.70%
PPAR gamma + 0.9256 92.56%
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!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 139589939
LOTUS LTS0248399
wikiData Q104167588