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(1R)-1-(7-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 14187aff-21c7-4d2c-bba4-16d35b1fc210
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
IUPAC Name (1R)-1-(7-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(29(20)34-26(22)15-27(17)35-5)24-16-32(3,4)36-31-18(2)14-23-19-9-6-7-12-25(19)33-30(23)28(24)31/h6-15,24,33-34H,16H2,1-5H3/t24-/m1/s1
InChI Key MGEONGSSSRXMKJ-XMMPIXPASA-N
Popularity 2 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-(7-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 + 0.9907 99.07%
Caco-2 - 0.5899 58.99%
Blood Brain Barrier + 0.7129 71.29%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8169 81.69%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8945 89.45%
OATP1B3 inhibitior + 0.9541 95.41%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9897 98.97%
P-glycoprotein inhibitior + 0.9215 92.15%
P-glycoprotein substrate + 0.5315 53.15%
CYP3A4 substrate + 0.7187 71.87%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.4619 46.19%
CYP3A4 inhibition + 0.6281 62.81%
CYP2C9 inhibition + 0.5195 51.95%
CYP2C19 inhibition + 0.7583 75.83%
CYP2D6 inhibition - 0.6946 69.46%
CYP1A2 inhibition + 0.6612 66.12%
CYP2C8 inhibition + 0.8334 83.34%
CYP inhibitory promiscuity + 0.9117 91.17%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Danger 0.3858 38.58%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.7963 79.63%
Skin irritation - 0.8451 84.51%
Skin corrosion - 0.9277 92.77%
Ames mutagenesis + 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8574 85.74%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.5159 51.59%
skin sensitisation - 0.8583 85.83%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.7118 71.18%
Acute Oral Toxicity (c) III 0.5466 54.66%
Estrogen receptor binding + 0.8931 89.31%
Androgen receptor binding + 0.8461 84.61%
Thyroid receptor binding + 0.8416 84.16%
Glucocorticoid receptor binding + 0.7979 79.79%
Aromatase binding + 0.7188 71.88%
PPAR gamma + 0.8242 82.42%
Honey bee toxicity - 0.7033 70.33%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.7400 74.00%
Fish aquatic toxicity + 0.6841 68.41%

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 98.37% 91.11%
CHEMBL240 Q12809 HERG 97.66% 89.76%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.11% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 96.76% 93.99%
CHEMBL4302 P08183 P-glycoprotein 1 95.07% 92.98%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.75% 95.56%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 93.77% 89.44%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 92.82% 85.49%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.80% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.65% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 92.57% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.82% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.09% 92.94%
CHEMBL2581 P07339 Cathepsin D 89.23% 98.95%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 89.03% 96.39%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.97% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.60% 94.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.56% 89.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.52% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.36% 86.33%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 88.25% 97.31%
CHEMBL1907 P15144 Aminopeptidase N 87.24% 93.31%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 86.80% 91.71%
CHEMBL2535 P11166 Glucose transporter 85.75% 98.75%
CHEMBL255 P29275 Adenosine A2b receptor 84.57% 98.59%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.41% 99.23%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 83.71% 92.67%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.55% 92.62%
CHEMBL4355 O14976 Serine/threonine-protein kinase GAK 82.64% 89.32%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.50% 95.89%
CHEMBL3227 P41594 Metabotropic glutamate receptor 5 80.79% 96.42%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.71% 88.56%

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 162821237
LOTUS LTS0048795
wikiData Q105163257