(3S)-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid

Details

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Internal ID 1bce2d58-a6c5-40bc-86ed-ac91294364e2
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
IUPAC Name (3S)-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid
SMILES (Canonical) C1CC2=C(CC1C(=O)O)C3=CC=CC=C3N2
SMILES (Isomeric) C1CC2=C(C[C@H]1C(=O)O)C3=CC=CC=C3N2
InChI InChI=1S/C13H13NO2/c15-13(16)8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-4,8,14H,5-7H2,(H,15,16)/t8-/m0/s1
InChI Key CGJLAUQMHSAAMY-QMMMGPOBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C13H13NO2
Molecular Weight 215.25 g/mol
Exact Mass 215.094628657 g/mol
Topological Polar Surface Area (TPSA) 53.10 Ų
XlogP 2.30
Atomic LogP (AlogP) 2.36
H-Bond Acceptor 1
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S)-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.5834 58.34%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6197 61.97%
OATP2B1 inhibitior - 0.8548 85.48%
OATP1B1 inhibitior + 0.9455 94.55%
OATP1B3 inhibitior + 0.9390 93.90%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior - 0.7883 78.83%
P-glycoprotein inhibitior - 0.9907 99.07%
P-glycoprotein substrate - 0.8892 88.92%
CYP3A4 substrate - 0.5279 52.79%
CYP2C9 substrate - 0.7850 78.50%
CYP2D6 substrate - 0.7871 78.71%
CYP3A4 inhibition - 0.8826 88.26%
CYP2C9 inhibition - 0.7455 74.55%
CYP2C19 inhibition - 0.7703 77.03%
CYP2D6 inhibition - 0.8072 80.72%
CYP1A2 inhibition + 0.6945 69.45%
CYP2C8 inhibition - 0.6698 66.98%
CYP inhibitory promiscuity - 0.8357 83.57%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.7119 71.19%
Eye corrosion - 0.9929 99.29%
Eye irritation + 0.6861 68.61%
Skin irritation - 0.8249 82.49%
Skin corrosion - 0.9657 96.57%
Ames mutagenesis - 0.8700 87.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5371 53.71%
Micronuclear - 0.6000 60.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.9064 90.64%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.8185 81.85%
Acute Oral Toxicity (c) III 0.5143 51.43%
Estrogen receptor binding - 0.5885 58.85%
Androgen receptor binding - 0.5301 53.01%
Thyroid receptor binding - 0.7721 77.21%
Glucocorticoid receptor binding - 0.6323 63.23%
Aromatase binding - 0.6570 65.70%
PPAR gamma + 0.7727 77.27%
Honey bee toxicity - 0.9538 95.38%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.8836 88.36%

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 97.37% 91.11%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 94.29% 94.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.74% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 92.25% 91.49%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.67% 94.62%
CHEMBL2581 P07339 Cathepsin D 90.06% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.00% 96.09%
CHEMBL2535 P11166 Glucose transporter 88.95% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.49% 97.09%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 87.00% 94.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.66% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.41% 99.23%
CHEMBL217 P14416 Dopamine D2 receptor 86.41% 95.62%
CHEMBL213 P08588 Beta-1 adrenergic receptor 86.21% 95.56%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 84.04% 85.94%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.75% 88.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.56% 89.00%
CHEMBL5028 O14672 ADAM10 81.04% 97.50%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 80.23% 90.71%

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.
Taraxacum mongolicum

Cross-Links

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PubChem 58743148
LOTUS LTS0010043
wikiData Q104957755