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AT 2433-B2

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 aeb4c1c9-711b-4e67-a24d-bf57a03de952
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
IUPAC Name 3-[6-[(5-amino-4-hydroxyoxan-2-yl)oxymethyl]-3,4-dihydroxy-5-methoxyoxan-2-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H34N4O9/c1-36-31(41)24-22-14-7-3-5-9-17(14)35-26(22)27-23(25(24)32(36)42)15-8-4-6-10-18(15)37(27)33-29(40)28(39)30(43-2)20(46-33)13-45-21-11-19(38)16(34)12-44-21/h3-10,16,19-21,28-30,33,35,38-40H,11-13,34H2,1-2H3
InChI Key BPQSCNQWKTWUJX-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H34N4O9
Molecular Weight 630.60 g/mol
Exact Mass 630.23257867 g/mol
Topological Polar Surface Area (TPSA) 182.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 1.74
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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3-[6-[(5-Amino-4-hydroxyoxan-2-yl)oxymethyl]-3,4-dihydroxy-5-methoxyoxan-2-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione

2D Structure

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2D Structure of AT 2433-B2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5463 54.63%
Caco-2 - 0.8424 84.24%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Nucleus 0.5219 52.19%
OATP2B1 inhibitior - 0.5771 57.71%
OATP1B1 inhibitior + 0.8560 85.60%
OATP1B3 inhibitior + 0.9301 93.01%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9802 98.02%
P-glycoprotein inhibitior + 0.7371 73.71%
P-glycoprotein substrate + 0.7302 73.02%
CYP3A4 substrate + 0.7186 71.86%
CYP2C9 substrate - 0.8015 80.15%
CYP2D6 substrate - 0.8066 80.66%
CYP3A4 inhibition + 0.5298 52.98%
CYP2C9 inhibition - 0.7010 70.10%
CYP2C19 inhibition - 0.7259 72.59%
CYP2D6 inhibition - 0.8565 85.65%
CYP1A2 inhibition - 0.9260 92.60%
CYP2C8 inhibition + 0.7533 75.33%
CYP inhibitory promiscuity - 0.7673 76.73%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5265 52.65%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9485 94.85%
Skin irritation - 0.8060 80.60%
Skin corrosion - 0.9451 94.51%
Ames mutagenesis + 0.6736 67.36%
Human Ether-a-go-go-Related Gene inhibition - 0.4459 44.59%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.9002 90.02%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.9863 98.63%
Acute Oral Toxicity (c) III 0.6112 61.12%
Estrogen receptor binding + 0.8337 83.37%
Androgen receptor binding + 0.6514 65.14%
Thyroid receptor binding + 0.6070 60.70%
Glucocorticoid receptor binding + 0.7361 73.61%
Aromatase binding + 0.6482 64.82%
PPAR gamma + 0.7298 72.98%
Honey bee toxicity - 0.6968 69.68%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.7297 72.97%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.00% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.70% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.77% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.74% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.38% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.94% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.68% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.35% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.59% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.18% 94.00%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 91.83% 85.94%
CHEMBL255 P29275 Adenosine A2b receptor 91.07% 98.59%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 90.67% 81.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.60% 99.23%
CHEMBL4208 P20618 Proteasome component C5 90.52% 90.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.68% 93.99%
CHEMBL1781 P11387 DNA topoisomerase I 89.52% 97.00%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 89.38% 88.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.91% 95.89%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 85.90% 97.03%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.97% 90.08%
CHEMBL226 P30542 Adenosine A1 receptor 82.66% 95.93%
CHEMBL3384 Q16512 Protein kinase N1 82.57% 80.71%
CHEMBL213 P08588 Beta-1 adrenergic receptor 82.12% 95.56%
CHEMBL1914 P06276 Butyrylcholinesterase 81.82% 95.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.75% 89.62%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.15% 96.67%
CHEMBL1951 P21397 Monoamine oxidase A 81.08% 91.49%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.89% 96.47%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.26% 86.33%

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 14489081
LOTUS LTS0037638
wikiData Q77515727