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(1R)-1-(8-methoxy-6-methyl-9H-carbazol-1-yl)-3,3,5-trimethyl-2,11-dihydro-1H-pyrano[3,2-a]carbazole

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 71df7dde-bfe3-4f0d-bfb9-39cfafe6d431
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
IUPAC Name (1R)-1-(8-methoxy-6-methyl-9H-carbazol-1-yl)-3,3,5-trimethyl-2,11-dihydro-1H-pyrano[3,2-a]carbazole
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H30N2O2/c1-17-13-22-20-10-8-11-21(28(20)34-29(22)26(14-17)35-5)24-16-32(3,4)36-31-18(2)15-23-19-9-6-7-12-25(19)33-30(23)27(24)31/h6-15,24,33-34H,16H2,1-5H3/t24-/m1/s1
InChI Key DEJGWHCHKJWRDO-XMMPIXPASA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C32H30N2O2
Molecular Weight 474.60 g/mol
Exact Mass 474.230728204 g/mol
Topological Polar Surface Area (TPSA) 50.00 Ų
XlogP 8.00
Atomic LogP (AlogP) 8.27
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R)-1-(8-methoxy-6-methyl-9H-carbazol-1-yl)-3,3,5-trimethyl-2,11-dihydro-1H-pyrano[3,2-a]carbazole

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9890 98.90%
Caco-2 + 0.4945 49.45%
Blood Brain Barrier + 0.7629 76.29%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8143 81.43%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8889 88.89%
OATP1B3 inhibitior + 0.9508 95.08%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9820 98.20%
P-glycoprotein inhibitior + 0.9087 90.87%
P-glycoprotein substrate - 0.5392 53.92%
CYP3A4 substrate + 0.7158 71.58%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.4619 46.19%
CYP3A4 inhibition - 0.5891 58.91%
CYP2C9 inhibition - 0.5290 52.90%
CYP2C19 inhibition + 0.7174 71.74%
CYP2D6 inhibition - 0.7293 72.93%
CYP1A2 inhibition + 0.5840 58.40%
CYP2C8 inhibition + 0.8642 86.42%
CYP inhibitory promiscuity + 0.8872 88.72%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4342 43.42%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.7585 75.85%
Skin irritation - 0.8476 84.76%
Skin corrosion - 0.9274 92.74%
Ames mutagenesis + 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8294 82.94%
Micronuclear + 0.6200 62.00%
Hepatotoxicity + 0.5159 51.59%
skin sensitisation - 0.8600 86.00%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.7099 70.99%
Acute Oral Toxicity (c) III 0.6010 60.10%
Estrogen receptor binding + 0.9083 90.83%
Androgen receptor binding + 0.8400 84.00%
Thyroid receptor binding + 0.8335 83.35%
Glucocorticoid receptor binding + 0.8096 80.96%
Aromatase binding + 0.6502 65.02%
PPAR gamma + 0.8104 81.04%
Honey bee toxicity - 0.7122 71.22%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.7600 76.00%
Fish aquatic toxicity - 0.5179 51.79%

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
CHEMBL240 Q12809 HERG 99.11% 89.76%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.40% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.85% 96.09%
CHEMBL4302 P08183 P-glycoprotein 1 95.78% 92.98%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.51% 95.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.23% 93.99%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 93.04% 85.49%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.72% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.65% 97.09%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 91.92% 89.44%
CHEMBL2581 P07339 Cathepsin D 91.65% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.24% 85.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.17% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.90% 94.45%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 89.35% 96.39%
CHEMBL1937 Q92769 Histone deacetylase 2 89.17% 94.75%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 88.94% 91.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.10% 89.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.86% 89.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.18% 94.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.69% 88.56%
CHEMBL3227 P41594 Metabotropic glutamate receptor 5 85.64% 96.42%
CHEMBL2535 P11166 Glucose transporter 85.20% 98.75%
CHEMBL1907 P15144 Aminopeptidase N 83.65% 93.31%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.61% 96.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 83.50% 92.67%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.57% 96.21%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.45% 99.23%
CHEMBL213 P08588 Beta-1 adrenergic receptor 82.21% 95.56%
CHEMBL255 P29275 Adenosine A2b receptor 81.68% 98.59%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.62% 95.89%

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.
Bergera euchrestifolia

Cross-Links

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PubChem 163188121
LOTUS LTS0240527
wikiData Q104977285