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8-(3,7-dimethylocta-2,6-dienyl)-2-[8-(3,7-dimethylocta-2,6-dienyl)-1-hydroxy-7-methoxy-3-methyl-9H-carbazol-2-yl]-7-methoxy-3-methyl-9H-carbazol-1-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 37975a70-fa6b-47b4-b145-acfc81a4eda8
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
IUPAC Name 8-(3,7-dimethylocta-2,6-dienyl)-2-[8-(3,7-dimethylocta-2,6-dienyl)-1-hydroxy-7-methoxy-3-methyl-9H-carbazol-2-yl]-7-methoxy-3-methyl-9H-carbazol-1-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H56N2O4/c1-27(2)13-11-15-29(5)17-19-35-39(53-9)23-21-33-37-25-31(7)41(47(51)45(37)49-43(33)35)42-32(8)26-38-34-22-24-40(54-10)36(44(34)50-46(38)48(42)52)20-18-30(6)16-12-14-28(3)4/h13-14,17-18,21-26,49-52H,11-12,15-16,19-20H2,1-10H3
InChI Key YBPCZVAPCCHDDP-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C48H56N2O4
Molecular Weight 725.00 g/mol
Exact Mass 724.42400827 g/mol
Topological Polar Surface Area (TPSA) 90.50 Ų
XlogP 14.00
Atomic LogP (AlogP) 13.14
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8-(3,7-dimethylocta-2,6-dienyl)-2-[8-(3,7-dimethylocta-2,6-dienyl)-1-hydroxy-7-methoxy-3-methyl-9H-carbazol-2-yl]-7-methoxy-3-methyl-9H-carbazol-1-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9931 99.31%
Caco-2 - 0.8305 83.05%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.8051 80.51%
OATP2B1 inhibitior - 0.5609 56.09%
OATP1B1 inhibitior + 0.8331 83.31%
OATP1B3 inhibitior + 0.9160 91.60%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9822 98.22%
P-glycoprotein inhibitior + 0.8388 83.88%
P-glycoprotein substrate - 0.6034 60.34%
CYP3A4 substrate + 0.5790 57.90%
CYP2C9 substrate - 0.6219 62.19%
CYP2D6 substrate + 0.4255 42.55%
CYP3A4 inhibition + 0.7429 74.29%
CYP2C9 inhibition + 0.5000 50.00%
CYP2C19 inhibition + 0.5870 58.70%
CYP2D6 inhibition - 0.7433 74.33%
CYP1A2 inhibition + 0.7131 71.31%
CYP2C8 inhibition + 0.7316 73.16%
CYP inhibitory promiscuity + 0.8782 87.82%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6056 60.56%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.8939 89.39%
Skin irritation - 0.8053 80.53%
Skin corrosion - 0.9298 92.98%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7205 72.05%
Micronuclear + 0.5200 52.00%
Hepatotoxicity + 0.6326 63.26%
skin sensitisation - 0.8361 83.61%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.9343 93.43%
Acute Oral Toxicity (c) III 0.5925 59.25%
Estrogen receptor binding + 0.8409 84.09%
Androgen receptor binding + 0.7773 77.73%
Thyroid receptor binding + 0.6486 64.86%
Glucocorticoid receptor binding + 0.7511 75.11%
Aromatase binding + 0.6814 68.14%
PPAR gamma + 0.6681 66.81%
Honey bee toxicity - 0.8563 85.63%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9945 99.45%

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 98.62% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.08% 91.11%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 93.32% 92.08%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 92.87% 97.21%
CHEMBL2581 P07339 Cathepsin D 92.80% 98.95%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 91.59% 89.62%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.87% 96.09%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 89.29% 92.68%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.18% 99.17%
CHEMBL1951 P21397 Monoamine oxidase A 89.10% 91.49%
CHEMBL1937 Q92769 Histone deacetylase 2 88.54% 94.75%
CHEMBL213 P08588 Beta-1 adrenergic receptor 87.07% 95.56%
CHEMBL2535 P11166 Glucose transporter 86.85% 98.75%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.79% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.03% 86.33%
CHEMBL5979 P05186 Alkaline phosphatase, tissue-nonspecific isozyme 85.94% 85.40%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.55% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.02% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 84.93% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.79% 99.15%
CHEMBL255 P29275 Adenosine A2b receptor 84.68% 98.59%
CHEMBL1255126 O15151 Protein Mdm4 83.34% 90.20%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.21% 86.92%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 82.85% 91.79%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.59% 94.00%
CHEMBL4208 P20618 Proteasome component C5 81.58% 90.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.38% 91.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.23% 89.00%

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 162988406
LOTUS LTS0029671
wikiData Q105345975