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3,3,5-trimethyl-10-[(1S)-3,3,5-trimethyl-2,11-dihydro-1H-pyrano[3,2-a]carbazol-1-yl]-11H-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 3c46b628-0c83-4eb7-a28e-fccd14bd11db
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
IUPAC Name 3,3,5-trimethyl-10-[(1S)-3,3,5-trimethyl-2,11-dihydro-1H-pyrano[3,2-a]carbazol-1-yl]-11H-pyrano[3,2-a]carbazole
SMILES (Canonical) CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C2C=CC=C4C5CC(OC6=C5C7=C(C=C6C)C8=CC=CC=C8N7)(C)C
SMILES (Isomeric) CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C2C=CC=C4[C@@H]5CC(OC6=C5C7=C(C=C6C)C8=CC=CC=C8N7)(C)C
InChI InChI=1S/C36H34N2O2/c1-19-16-26-22-11-9-12-23(30(22)38-31(26)24-14-15-35(3,4)39-33(19)24)27-18-36(5,6)40-34-20(2)17-25-21-10-7-8-13-28(21)37-32(25)29(27)34/h7-17,27,37-38H,18H2,1-6H3/t27-/m0/s1
InChI Key CBRHKOUTCCINEW-MHZLTWQESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H34N2O2
Molecular Weight 526.70 g/mol
Exact Mass 526.262028332 g/mol
Topological Polar Surface Area (TPSA) 50.00 Ų
XlogP 8.90
Atomic LogP (AlogP) 9.45
H-Bond Acceptor 2
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 3,3,5-trimethyl-10-[(1S)-3,3,5-trimethyl-2,11-dihydro-1H-pyrano[3,2-a]carbazol-1-yl]-11H-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 + 0.9952 99.52%
Caco-2 - 0.7127 71.27%
Blood Brain Barrier + 0.6379 63.79%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7308 73.08%
OATP2B1 inhibitior - 0.8608 86.08%
OATP1B1 inhibitior + 0.8860 88.60%
OATP1B3 inhibitior + 0.9507 95.07%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9942 99.42%
P-glycoprotein inhibitior + 0.9285 92.85%
P-glycoprotein substrate + 0.5905 59.05%
CYP3A4 substrate + 0.7043 70.43%
CYP2C9 substrate - 0.8027 80.27%
CYP2D6 substrate - 0.6636 66.36%
CYP3A4 inhibition - 0.5163 51.63%
CYP2C9 inhibition + 0.6204 62.04%
CYP2C19 inhibition + 0.6644 66.44%
CYP2D6 inhibition - 0.6954 69.54%
CYP1A2 inhibition + 0.6526 65.26%
CYP2C8 inhibition + 0.7802 78.02%
CYP inhibitory promiscuity + 0.9471 94.71%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.4241 42.41%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.8277 82.77%
Skin irritation - 0.8072 80.72%
Skin corrosion - 0.9353 93.53%
Ames mutagenesis + 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8591 85.91%
Micronuclear + 0.6100 61.00%
Hepatotoxicity - 0.5311 53.11%
skin sensitisation - 0.7929 79.29%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.8337 83.37%
Acute Oral Toxicity (c) III 0.6083 60.83%
Estrogen receptor binding + 0.8768 87.68%
Androgen receptor binding + 0.8195 81.95%
Thyroid receptor binding + 0.8136 81.36%
Glucocorticoid receptor binding + 0.8381 83.81%
Aromatase binding + 0.7170 71.70%
PPAR gamma + 0.7273 72.73%
Honey bee toxicity - 0.7485 74.85%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.7400 74.00%
Fish aquatic toxicity + 0.8420 84.20%

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 99.29% 89.76%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.55% 91.11%
CHEMBL3192 Q9BY41 Histone deacetylase 8 95.77% 93.99%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.02% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.04% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.54% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.04% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.84% 94.45%
CHEMBL4302 P08183 P-glycoprotein 1 92.78% 92.98%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 92.37% 89.44%
CHEMBL3310 Q96DB2 Histone deacetylase 11 92.30% 88.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.74% 95.56%
CHEMBL255 P29275 Adenosine A2b receptor 90.36% 98.59%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 89.63% 85.49%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 89.38% 90.71%
CHEMBL1937 Q92769 Histone deacetylase 2 89.03% 94.75%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 88.99% 96.39%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 88.56% 91.71%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 87.82% 89.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.45% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.42% 93.56%
CHEMBL1907 P15144 Aminopeptidase N 83.04% 93.31%
CHEMBL3227 P41594 Metabotropic glutamate receptor 5 82.97% 96.42%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.47% 97.25%
CHEMBL1951 P21397 Monoamine oxidase A 81.39% 91.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.18% 99.23%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.04% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.61% 85.14%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.59% 93.40%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.58% 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.
Bergera euchrestifolia

Cross-Links

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PubChem 162856075
LOTUS LTS0002058
wikiData Q104952702