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1-[4-hydroxy-3-methoxy-2-methyl-6-(3-methylbut-2-enyl)-9H-carbazol-1-yl]propane-1,2-diol

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 53d80adf-8fae-478e-864a-c42a0805c5f2
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
IUPAC Name 1-[4-hydroxy-3-methoxy-2-methyl-6-(3-methylbut-2-enyl)-9H-carbazol-1-yl]propane-1,2-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H27NO4/c1-11(2)6-7-14-8-9-16-15(10-14)18-19(23-16)17(20(25)13(4)24)12(3)22(27-5)21(18)26/h6,8-10,13,20,23-26H,7H2,1-5H3
InChI Key SALJSBDYICZFIP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H27NO4
Molecular Weight 369.50 g/mol
Exact Mass 369.19400834 g/mol
Topological Polar Surface Area (TPSA) 85.70 Ų
XlogP 4.20
Atomic LogP (AlogP) 4.27
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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137767-81-8
1-[4-hydroxy-3-methoxy-2-methyl-6-(3-methylbut-2-enyl)-9H-carbazol-1-yl]propane-1,2-diol
DTXSID90929892
1,2-Propanediol, 1-(4-hydroxy-3-methoxy-2-methyl-6-(3-methyl-2-butenyl)-9H-carbazol-1-yl)-
1-[4-hydroxy-3-methoxy-2-methyl-6-(3-methylbut-2-en-1-yl)-9H-carbazol-1-yl]propane-1,2-diol

2D Structure

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2D Structure of 1-[4-hydroxy-3-methoxy-2-methyl-6-(3-methylbut-2-enyl)-9H-carbazol-1-yl]propane-1,2-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9897 98.97%
Caco-2 + 0.6145 61.45%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.4492 44.92%
OATP2B1 inhibitior - 0.8585 85.85%
OATP1B1 inhibitior + 0.7928 79.28%
OATP1B3 inhibitior + 0.9406 94.06%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9176 91.76%
P-glycoprotein inhibitior - 0.5341 53.41%
P-glycoprotein substrate + 0.5919 59.19%
CYP3A4 substrate + 0.5850 58.50%
CYP2C9 substrate - 0.8004 80.04%
CYP2D6 substrate - 0.6809 68.09%
CYP3A4 inhibition + 0.6842 68.42%
CYP2C9 inhibition + 0.6115 61.15%
CYP2C19 inhibition + 0.7220 72.20%
CYP2D6 inhibition + 0.5890 58.90%
CYP1A2 inhibition + 0.8600 86.00%
CYP2C8 inhibition + 0.5518 55.18%
CYP inhibitory promiscuity + 0.9348 93.48%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5001 50.01%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.8220 82.20%
Skin irritation - 0.8145 81.45%
Skin corrosion - 0.9362 93.62%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5353 53.53%
Micronuclear + 0.6600 66.00%
Hepatotoxicity - 0.5073 50.73%
skin sensitisation - 0.8224 82.24%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.9605 96.05%
Acute Oral Toxicity (c) III 0.6041 60.41%
Estrogen receptor binding + 0.6902 69.02%
Androgen receptor binding - 0.5000 50.00%
Thyroid receptor binding + 0.7199 71.99%
Glucocorticoid receptor binding + 0.6744 67.44%
Aromatase binding + 0.8244 82.44%
PPAR gamma + 0.7993 79.93%
Honey bee toxicity - 0.8413 84.13%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9583 95.83%

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 99.67% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.82% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.18% 98.95%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 93.85% 91.71%
CHEMBL1937 Q92769 Histone deacetylase 2 93.11% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.75% 96.09%
CHEMBL3492 P49721 Proteasome Macropain subunit 92.13% 90.24%
CHEMBL1951 P21397 Monoamine oxidase A 90.33% 91.49%
CHEMBL213 P08588 Beta-1 adrenergic receptor 89.83% 95.56%
CHEMBL2535 P11166 Glucose transporter 89.38% 98.75%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.23% 93.99%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.08% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.58% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.48% 85.14%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 87.70% 92.68%
CHEMBL1255126 O15151 Protein Mdm4 86.39% 90.20%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.71% 97.21%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.38% 86.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.35% 95.56%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 83.41% 93.24%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.00% 96.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.75% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 82.74% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.12% 95.89%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 82.04% 97.88%
CHEMBL255 P29275 Adenosine A2b receptor 81.44% 98.59%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 80.04% 89.44%

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 126263
LOTUS LTS0165699
wikiData Q82905035