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7-Chloro-11,15-dihydroxy-23-methoxy-13-methyl-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,17,19,21-octaene-12,14-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 fb8fd800-7d8f-4ea7-b686-967548dbf7df
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines
IUPAC Name 7-chloro-11,15-dihydroxy-23-methoxy-13-methyl-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,17,19,21-octaene-12,14-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H16ClN3O5/c1-25-19(27)21(29)15-12-9-10(23)7-8-13(12)24-16(15)17-18(31-2)11-5-3-4-6-14(11)26(17)22(21,30)20(25)28/h3-9,24,29-30H,1-2H3
InChI Key DHOZHQLTBYYIIG-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H16ClN3O5
Molecular Weight 437.80 g/mol
Exact Mass 437.0778483 g/mol
Topological Polar Surface Area (TPSA) 108.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 2.30
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-Chloro-11,15-dihydroxy-23-methoxy-13-methyl-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,17,19,21-octaene-12,14-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8235 82.35%
Caco-2 - 0.5754 57.54%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.4555 45.55%
OATP2B1 inhibitior - 0.7110 71.10%
OATP1B1 inhibitior + 0.8587 85.87%
OATP1B3 inhibitior + 0.9398 93.98%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8193 81.93%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate - 0.5617 56.17%
CYP3A4 substrate + 0.7203 72.03%
CYP2C9 substrate - 0.7958 79.58%
CYP2D6 substrate - 0.7877 78.77%
CYP3A4 inhibition - 0.8840 88.40%
CYP2C9 inhibition - 0.7382 73.82%
CYP2C19 inhibition - 0.7355 73.55%
CYP2D6 inhibition - 0.8952 89.52%
CYP1A2 inhibition - 0.6451 64.51%
CYP2C8 inhibition + 0.5770 57.70%
CYP inhibitory promiscuity - 0.5864 58.64%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.7257 72.57%
Carcinogenicity (trinary) Non-required 0.4903 49.03%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9454 94.54%
Skin irritation - 0.8178 81.78%
Skin corrosion - 0.9423 94.23%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6015 60.15%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.7250 72.50%
skin sensitisation - 0.9005 90.05%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.6012 60.12%
Acute Oral Toxicity (c) III 0.6533 65.33%
Estrogen receptor binding + 0.6904 69.04%
Androgen receptor binding + 0.7361 73.61%
Thyroid receptor binding + 0.6803 68.03%
Glucocorticoid receptor binding + 0.6722 67.22%
Aromatase binding + 0.6573 65.73%
PPAR gamma + 0.6938 69.38%
Honey bee toxicity - 0.8774 87.74%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6800 68.00%
Fish aquatic toxicity + 0.7929 79.29%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.30% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.14% 95.56%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 95.14% 91.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.84% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.58% 85.14%
CHEMBL4302 P08183 P-glycoprotein 1 93.46% 92.98%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 93.18% 89.44%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.94% 94.00%
CHEMBL1937 Q92769 Histone deacetylase 2 92.57% 94.75%
CHEMBL2535 P11166 Glucose transporter 92.07% 98.75%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.78% 93.99%
CHEMBL2581 P07339 Cathepsin D 91.76% 98.95%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 91.76% 86.92%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.15% 86.33%
CHEMBL4208 P20618 Proteasome component C5 90.02% 90.00%
CHEMBL240 Q12809 HERG 89.76% 89.76%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 88.07% 96.00%
CHEMBL255 P29275 Adenosine A2b receptor 86.70% 98.59%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.93% 96.09%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 84.85% 92.67%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 84.83% 94.23%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 83.92% 85.94%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.47% 96.00%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 83.45% 85.49%
CHEMBL2056 P21728 Dopamine D1 receptor 83.44% 91.00%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 82.38% 100.00%
CHEMBL2047 Q96RI1 Bile acid receptor FXR 82.07% 96.10%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.98% 93.03%

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 74421465
LOTUS LTS0112048
wikiData Q103818395