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[(2Z)-1,4-bis(4-hydroxyphenyl)-3-[2-(4-hydroxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methylidene]-5-oxo-6H-pyrrolo[3,2-g]carbazol-7-yl] hydrogen sulfate

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 da785bc2-6d70-430a-b17a-7390fb82469a
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles
IUPAC Name [(2Z)-1,4-bis(4-hydroxyphenyl)-3-[2-(4-hydroxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methylidene]-5-oxo-6H-pyrrolo[3,2-g]carbazol-7-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H30N2O9S/c44-27-12-4-23(5-13-27)20-21-43-32(22-24-6-14-28(45)15-7-24)34(25-8-16-29(46)17-9-25)37-36-31-2-1-3-33(52-53(49,50)51)38(31)42-39(36)41(48)35(40(37)43)26-10-18-30(47)19-11-26/h1-19,22,42,44-47H,20-21H2,(H,49,50,51)/b32-22-
InChI Key JGDFZUNSYXMKBD-JDCMOKTRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H30N2O9S
Molecular Weight 726.70 g/mol
Exact Mass 726.16720171 g/mol
Topological Polar Surface Area (TPSA) 189.00 Ų
XlogP 6.70
Atomic LogP (AlogP) 5.77
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2Z)-1,4-bis(4-hydroxyphenyl)-3-[2-(4-hydroxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methylidene]-5-oxo-6H-pyrrolo[3,2-g]carbazol-7-yl] hydrogen sulfate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9213 92.13%
Caco-2 - 0.9145 91.45%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5693 56.93%
OATP2B1 inhibitior - 0.5668 56.68%
OATP1B1 inhibitior + 0.8735 87.35%
OATP1B3 inhibitior + 0.9354 93.54%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.6611 66.11%
BSEP inhibitior + 0.9758 97.58%
P-glycoprotein inhibitior + 0.8033 80.33%
P-glycoprotein substrate + 0.6076 60.76%
CYP3A4 substrate + 0.7075 70.75%
CYP2C9 substrate - 0.7958 79.58%
CYP2D6 substrate - 0.8120 81.20%
CYP3A4 inhibition - 0.6948 69.48%
CYP2C9 inhibition - 0.5758 57.58%
CYP2C19 inhibition - 0.6557 65.57%
CYP2D6 inhibition - 0.8152 81.52%
CYP1A2 inhibition - 0.6350 63.50%
CYP2C8 inhibition + 0.8543 85.43%
CYP inhibitory promiscuity + 0.8166 81.66%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) + 0.6372 63.72%
Carcinogenicity (trinary) Non-required 0.5956 59.56%
Eye corrosion - 0.9738 97.38%
Eye irritation - 0.9106 91.06%
Skin irritation - 0.7679 76.79%
Skin corrosion - 0.9094 90.94%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4540 45.40%
Micronuclear + 0.9100 91.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.8412 84.12%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.8453 84.53%
Acute Oral Toxicity (c) III 0.5625 56.25%
Estrogen receptor binding + 0.7505 75.05%
Androgen receptor binding + 0.9055 90.55%
Thyroid receptor binding + 0.5484 54.84%
Glucocorticoid receptor binding + 0.6465 64.65%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.6077 60.77%
Honey bee toxicity - 0.6679 66.79%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9828 98.28%

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
CHEMBL2581 P07339 Cathepsin D 99.44% 98.95%
CHEMBL240 Q12809 HERG 98.58% 89.76%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 98.32% 91.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.27% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.14% 94.45%
CHEMBL255 P29275 Adenosine A2b receptor 97.07% 98.59%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.61% 95.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.33% 96.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 94.76% 86.92%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.78% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.54% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 91.06% 95.93%
CHEMBL2535 P11166 Glucose transporter 88.59% 98.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.28% 90.08%
CHEMBL2216739 Q92523 Carnitine O-palmitoyltransferase 1, muscle isoform 87.58% 88.33%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.51% 97.28%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.52% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.01% 96.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 82.75% 92.67%
CHEMBL4302 P08183 P-glycoprotein 1 82.61% 92.98%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.40% 93.99%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 81.38% 94.01%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 81.07% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 80.25% 94.75%
CHEMBL1795185 Q58F21 Bromodomain testis-specific protein 80.23% 89.76%
CHEMBL262 P49841 Glycogen synthase kinase-3 beta 80.07% 95.72%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 80.07% 80.78%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 135476012
LOTUS LTS0150793
wikiData Q105127259