PlantaeDB Logo
Login Sign-up

[5-hydroxy-2-(4-hydroxybenzoyl)-1,4-bis(4-hydroxyphenyl)-3-[2-(4-hydroxyphenyl)ethyl]-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

Top
Internal ID b5f024bd-32c7-4ef6-b195-c5ed4021a728
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Benzoylindoles
IUPAC Name [5-hydroxy-2-(4-hydroxybenzoyl)-1,4-bis(4-hydroxyphenyl)-3-[2-(4-hydroxyphenyl)ethyl]-6H-pyrrolo[3,2-g]carbazol-7-yl] hydrogen sulfate
SMILES (Canonical) C1=CC2=C(C(=C1)OS(=O)(=O)O)NC3=C(C(=C4C(=C23)C(=C(N4CCC5=CC=C(C=C5)O)C(=O)C6=CC=C(C=C6)O)C7=CC=C(C=C7)O)C8=CC=C(C=C8)O)O
SMILES (Isomeric) C1=CC2=C(C(=C1)OS(=O)(=O)O)NC3=C(C(=C4C(=C23)C(=C(N4CCC5=CC=C(C=C5)O)C(=O)C6=CC=C(C=C6)O)C7=CC=C(C=C7)O)C8=CC=C(C=C8)O)O
InChI InChI=1S/C41H30N2O10S/c44-26-12-4-22(5-13-26)20-21-43-38-33(24-8-16-28(46)17-9-24)41(49)37-34(30-2-1-3-31(36(30)42-37)53-54(50,51)52)35(38)32(23-6-14-27(45)15-7-23)39(43)40(48)25-10-18-29(47)19-11-25/h1-19,42,44-47,49H,20-21H2,(H,50,51,52)
InChI Key VAAPUJDOWGMLIU-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C41H30N2O10S
Molecular Weight 742.70 g/mol
Exact Mass 742.16211633 g/mol
Topological Polar Surface Area (TPSA) 211.00 Ų
XlogP 7.60
Atomic LogP (AlogP) 7.79
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 9

Synonyms

Top
There are no found synonyms.

2D Structure

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

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7883 78.83%
Caco-2 - 0.9156 91.56%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6464 64.64%
OATP2B1 inhibitior + 0.5726 57.26%
OATP1B1 inhibitior + 0.8698 86.98%
OATP1B3 inhibitior + 0.9346 93.46%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7111 71.11%
BSEP inhibitior + 0.9566 95.66%
P-glycoprotein inhibitior + 0.7899 78.99%
P-glycoprotein substrate + 0.7470 74.70%
CYP3A4 substrate + 0.6990 69.90%
CYP2C9 substrate - 0.8045 80.45%
CYP2D6 substrate - 0.8171 81.71%
CYP3A4 inhibition - 0.6856 68.56%
CYP2C9 inhibition - 0.6625 66.25%
CYP2C19 inhibition - 0.7414 74.14%
CYP2D6 inhibition - 0.8241 82.41%
CYP1A2 inhibition - 0.6806 68.06%
CYP2C8 inhibition + 0.9505 95.05%
CYP inhibitory promiscuity + 0.5538 55.38%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) + 0.6634 66.34%
Carcinogenicity (trinary) Non-required 0.6353 63.53%
Eye corrosion - 0.9725 97.25%
Eye irritation - 0.8995 89.95%
Skin irritation - 0.7793 77.93%
Skin corrosion - 0.9125 91.25%
Ames mutagenesis + 0.5266 52.66%
Human Ether-a-go-go-Related Gene inhibition - 0.5242 52.42%
Micronuclear + 0.9100 91.00%
Hepatotoxicity + 0.6875 68.75%
skin sensitisation - 0.8587 85.87%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.9402 94.02%
Acute Oral Toxicity (c) III 0.5658 56.58%
Estrogen receptor binding + 0.7470 74.70%
Androgen receptor binding + 0.8823 88.23%
Thyroid receptor binding + 0.5650 56.50%
Glucocorticoid receptor binding + 0.6185 61.85%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.6445 64.45%
Honey bee toxicity - 0.6675 66.75%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.5150 51.50%
Fish aquatic toxicity + 0.9500 95.00%

Targets

Top

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
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 99.08% 95.17%
CHEMBL2581 P07339 Cathepsin D 99.00% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.11% 96.09%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 95.46% 91.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.40% 94.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 95.24% 97.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.73% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.15% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.03% 86.33%
CHEMBL255 P29275 Adenosine A2b receptor 91.67% 98.59%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.11% 89.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 90.08% 92.29%
CHEMBL2535 P11166 Glucose transporter 88.62% 98.75%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.30% 86.92%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.81% 96.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.80% 93.99%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 85.05% 95.52%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.44% 99.17%
CHEMBL4578 Q14680 Maternal embryonic leucine zipper kinase 83.59% 81.58%
CHEMBL2216739 Q92523 Carnitine O-palmitoyltransferase 1, muscle isoform 83.56% 88.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.19% 95.50%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 82.17% 96.00%
CHEMBL206 P03372 Estrogen receptor alpha 81.77% 97.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.53% 95.89%
CHEMBL220 P22303 Acetylcholinesterase 81.26% 94.45%
CHEMBL1795185 Q58F21 Bromodomain testis-specific protein 81.16% 89.76%
CHEMBL1944 P08473 Neprilysin 80.80% 92.63%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.02% 97.28%

Plants that contains it

Top
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.
There are no matching plants.

Cross-Links

Top
PubChem 10440005
LOTUS LTS0155321
wikiData Q105282582