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7-(8-hydroxy-3,3,5-trimethyl-11H-pyrano[3,2-a]carbazol-7-yl)-3,3,5-trimethyl-11H-pyrano[3,2-a]carbazol-8-ol

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 94a9d570-8aff-4649-85db-08e726ef88f4
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
IUPAC Name 7-(8-hydroxy-3,3,5-trimethyl-11H-pyrano[3,2-a]carbazol-7-yl)-3,3,5-trimethyl-11H-pyrano[3,2-a]carbazol-8-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H32N2O4/c1-17-15-21-27-23(37-31(21)19-11-13-35(3,4)41-33(17)19)7-9-25(39)29(27)30-26(40)10-8-24-28(30)22-16-18(2)34-20(32(22)38-24)12-14-36(5,6)42-34/h7-16,37-40H,1-6H3
InChI Key JUZFPCZRWOCBHX-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H32N2O4
Molecular Weight 556.60 g/mol
Exact Mass 556.23620751 g/mol
Topological Polar Surface Area (TPSA) 90.50 Ų
XlogP 8.30
Atomic LogP (AlogP) 9.02
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-(8-hydroxy-3,3,5-trimethyl-11H-pyrano[3,2-a]carbazol-7-yl)-3,3,5-trimethyl-11H-pyrano[3,2-a]carbazol-8-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9913 99.13%
Caco-2 - 0.7879 78.79%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7974 79.74%
OATP2B1 inhibitior - 0.8576 85.76%
OATP1B1 inhibitior + 0.8770 87.70%
OATP1B3 inhibitior + 0.9393 93.93%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9754 97.54%
P-glycoprotein inhibitior + 0.8064 80.64%
P-glycoprotein substrate - 0.7070 70.70%
CYP3A4 substrate + 0.5575 55.75%
CYP2C9 substrate + 0.6194 61.94%
CYP2D6 substrate - 0.7078 70.78%
CYP3A4 inhibition + 0.6179 61.79%
CYP2C9 inhibition + 0.8410 84.10%
CYP2C19 inhibition + 0.8244 82.44%
CYP2D6 inhibition - 0.6141 61.41%
CYP1A2 inhibition + 0.8312 83.12%
CYP2C8 inhibition + 0.6648 66.48%
CYP inhibitory promiscuity + 0.9203 92.03%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Danger 0.4468 44.68%
Eye corrosion - 0.9936 99.36%
Eye irritation - 0.6998 69.98%
Skin irritation - 0.8401 84.01%
Skin corrosion - 0.9481 94.81%
Ames mutagenesis + 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3664 36.64%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.5439 54.39%
skin sensitisation - 0.8487 84.87%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity - 0.5000 50.00%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.7181 71.81%
Acute Oral Toxicity (c) III 0.5875 58.75%
Estrogen receptor binding + 0.8535 85.35%
Androgen receptor binding + 0.7592 75.92%
Thyroid receptor binding + 0.7489 74.89%
Glucocorticoid receptor binding + 0.7894 78.94%
Aromatase binding + 0.7077 70.77%
PPAR gamma + 0.7494 74.94%
Honey bee toxicity - 0.9202 92.02%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9193 91.93%

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 99.54% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.49% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 98.07% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.53% 89.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.18% 93.99%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.97% 99.15%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 90.37% 91.71%
CHEMBL3401 O75469 Pregnane X receptor 89.80% 94.73%
CHEMBL213 P08588 Beta-1 adrenergic receptor 88.16% 95.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.43% 95.56%
CHEMBL4208 P20618 Proteasome component C5 87.05% 90.00%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 86.68% 93.24%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 86.42% 91.79%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 86.01% 80.96%
CHEMBL2581 P07339 Cathepsin D 85.02% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 84.94% 94.75%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.11% 93.40%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.43% 94.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.64% 96.21%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 82.53% 85.30%
CHEMBL255 P29275 Adenosine A2b receptor 81.90% 98.59%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.86% 96.09%
CHEMBL4581 P52732 Kinesin-like protein 1 80.81% 93.18%
CHEMBL1781 P11387 DNA topoisomerase I 80.42% 97.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.14% 89.62%
CHEMBL2535 P11166 Glucose transporter 80.06% 98.75%

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 kwangsiensis
Morus alba

Cross-Links

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PubChem 5318907
NPASS NPC11421
LOTUS LTS0163256
wikiData Q105135530