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CID 122180654

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 794f90f9-6f7b-45d6-8358-fd2e61d45bbe
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
IUPAC Name 5-chloro-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-[[(2S,4S,5S)-4-hydroxy-5-(methylamino)oxan-2-yl]oxymethyl]-5-methoxyoxan-2-yl]-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-nonaene-12,14-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H33ClN4O9/c1-35-17-11-45-20(10-18(17)39)46-12-19-30(44-2)28(40)29(41)33(47-19)38-26-14(7-5-8-15(26)34)22-24-23(31(42)37-32(24)43)21-13-6-3-4-9-16(13)36-25(21)27(22)38/h3-9,17-20,28-30,33,35-36,39-41H,10-12H2,1-2H3,(H,37,42,43)/t17-,18-,19+,20-,28+,29+,30+,33+/m0/s1
InChI Key ATEGCFWPRAJCNX-NVCNUFFYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H33ClN4O9
Molecular Weight 665.10 g/mol
Exact Mass 664.1936063 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 2.31
H-Bond Acceptor 11
H-Bond Donor 6
Rotatable Bonds 6

Synonyms

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AT2433-A3

2D Structure

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2D Structure of CID 122180654

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8402 84.02%
Caco-2 - 0.8677 86.77%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.4472 44.72%
OATP2B1 inhibitior + 0.5672 56.72%
OATP1B1 inhibitior + 0.8377 83.77%
OATP1B3 inhibitior + 0.9284 92.84%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9889 98.89%
P-glycoprotein inhibitior + 0.6938 69.38%
P-glycoprotein substrate + 0.6562 65.62%
CYP3A4 substrate + 0.7556 75.56%
CYP2C9 substrate - 0.8061 80.61%
CYP2D6 substrate - 0.8199 81.99%
CYP3A4 inhibition - 0.6419 64.19%
CYP2C9 inhibition - 0.7377 73.77%
CYP2C19 inhibition - 0.7570 75.70%
CYP2D6 inhibition - 0.7789 77.89%
CYP1A2 inhibition - 0.8698 86.98%
CYP2C8 inhibition + 0.7870 78.70%
CYP inhibitory promiscuity - 0.6019 60.19%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7200 72.00%
Carcinogenicity (trinary) Non-required 0.4822 48.22%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9473 94.73%
Skin irritation - 0.7845 78.45%
Skin corrosion - 0.9397 93.97%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4105 41.05%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.6289 62.89%
skin sensitisation - 0.8787 87.87%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.7890 78.90%
Acute Oral Toxicity (c) III 0.6062 60.62%
Estrogen receptor binding + 0.8211 82.11%
Androgen receptor binding + 0.6527 65.27%
Thyroid receptor binding + 0.5786 57.86%
Glucocorticoid receptor binding + 0.6342 63.42%
Aromatase binding + 0.6682 66.82%
PPAR gamma + 0.7525 75.25%
Honey bee toxicity - 0.6931 69.31%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9498 94.98%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.34% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.33% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.96% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.90% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.70% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.49% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.85% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.01% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.94% 95.89%
CHEMBL5957 P21589 5'-nucleotidase 92.25% 97.78%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.28% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.27% 96.77%
CHEMBL3401 O75469 Pregnane X receptor 90.09% 94.73%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 89.80% 96.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.58% 86.92%
CHEMBL4208 P20618 Proteasome component C5 89.56% 90.00%
CHEMBL2083 P15090 Fatty acid binding protein adipocyte 87.70% 95.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.07% 92.62%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.03% 93.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.63% 97.14%
CHEMBL3384 Q16512 Protein kinase N1 86.41% 80.71%
CHEMBL2803 P43403 Tyrosine-protein kinase ZAP-70 86.19% 82.50%
CHEMBL1781 P11387 DNA topoisomerase I 86.13% 97.00%
CHEMBL240 Q12809 HERG 85.73% 89.76%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.39% 97.50%
CHEMBL255 P29275 Adenosine A2b receptor 84.88% 98.59%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.06% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.05% 96.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.92% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.92% 97.25%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.22% 96.47%
CHEMBL340 P08684 Cytochrome P450 3A4 82.97% 91.19%
CHEMBL213 P08588 Beta-1 adrenergic receptor 81.71% 95.56%
CHEMBL299 P17252 Protein kinase C alpha 81.63% 98.03%
CHEMBL5028 O14672 ADAM10 81.24% 97.50%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.22% 96.39%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.19% 86.33%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.83% 96.67%

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 122180654
LOTUS LTS0040386
wikiData Q104918355