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5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-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 12fbcf59-7381-436f-8525-ac767e2fbb32
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
IUPAC Name 5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-ol
SMILES (Canonical) CC1=C2C=CN=CC2=C(C3=C1NC4=C3C=C(C=C4)O)C
SMILES (Isomeric) CC1=C2C=CN=CC2=C(C3=C1NC4=C3C=C(C=C4)O)C
InChI InChI=1S/C17H14N2O/c1-9-14-8-18-6-5-12(14)10(2)17-16(9)13-7-11(20)3-4-15(13)19-17/h3-8,19-20H,1-2H3
InChI Key QZTWUDDGLIDXSE-UHFFFAOYSA-N
Popularity 180 references in papers

Physical and Chemical Properties

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Molecular Formula C17H14N2O
Molecular Weight 262.30 g/mol
Exact Mass 262.110613074 g/mol
Topological Polar Surface Area (TPSA) 48.90 Ų
XlogP 4.40
Atomic LogP (AlogP) 4.19
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-ol
51131-85-2
9-Hydroxyellipticin
Hydroxyellipticine
9-Hydroxyellipticin free base
IGIG 929
ELLIPTICINE, 9-HYDROXY-
NSC 210717
6H-Pyrido(4,3-b)carbazol-9-ol, 5,11-dimethyl-
9G4A3ET6XG
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9971 99.71%
Caco-2 - 0.7489 74.89%
Blood Brain Barrier + 0.6379 63.79%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8279 82.79%
OATP2B1 inhibitior - 0.8527 85.27%
OATP1B1 inhibitior + 0.8823 88.23%
OATP1B3 inhibitior + 0.9466 94.66%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.5973 59.73%
P-glycoprotein inhibitior - 0.9260 92.60%
P-glycoprotein substrate - 0.5271 52.71%
CYP3A4 substrate - 0.5536 55.36%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7973 79.73%
CYP3A4 inhibition + 0.5690 56.90%
CYP2C9 inhibition - 0.6830 68.30%
CYP2C19 inhibition - 0.7959 79.59%
CYP2D6 inhibition + 0.7994 79.94%
CYP1A2 inhibition + 0.9027 90.27%
CYP2C8 inhibition + 0.8506 85.06%
CYP inhibitory promiscuity + 0.5694 56.94%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9454 94.54%
Carcinogenicity (trinary) Non-required 0.5162 51.62%
Eye corrosion - 0.9942 99.42%
Eye irritation - 0.6053 60.53%
Skin irritation - 0.8260 82.60%
Skin corrosion - 0.9627 96.27%
Ames mutagenesis + 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5911 59.11%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8812 88.12%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.8331 83.31%
Acute Oral Toxicity (c) III 0.4559 45.59%
Estrogen receptor binding + 0.8610 86.10%
Androgen receptor binding + 0.7347 73.47%
Thyroid receptor binding + 0.7649 76.49%
Glucocorticoid receptor binding + 0.9088 90.88%
Aromatase binding + 0.8845 88.45%
PPAR gamma + 0.7565 75.65%
Honey bee toxicity - 0.9403 94.03%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity - 0.6852 68.52%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL2742 P22607 Fibroblast growth factor receptor 3 400 nM
 IC50
 via Super-PRED
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 600 nM
 IC50
 via Super-PRED
CHEMBL1936 P10721 Stem cell growth factor receptor 400 nM
 IC50
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 99.05% 93.24%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.47% 94.45%
CHEMBL255 P29275 Adenosine A2b receptor 95.18% 98.59%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 95.10% 93.10%
CHEMBL213 P08588 Beta-1 adrenergic receptor 93.04% 95.56%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 92.84% 91.79%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.74% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.10% 85.14%
CHEMBL2535 P11166 Glucose transporter 89.25% 98.75%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 88.69% 93.65%
CHEMBL242 Q92731 Estrogen receptor beta 88.19% 98.35%
CHEMBL2581 P07339 Cathepsin D 88.05% 98.95%
CHEMBL2424504 P29375 Lysine-specific demethylase 5A 87.32% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.14% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.91% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 86.58% 91.49%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.11% 97.36%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 85.07% 85.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.77% 94.00%
CHEMBL1781 P11387 DNA topoisomerase I 84.50% 97.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.49% 91.71%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 84.11% 99.09%
CHEMBL5543 Q9Y463 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 84.06% 94.70%
CHEMBL2996 Q05655 Protein kinase C delta 83.85% 97.79%
CHEMBL2717 Q9HCR9 Phosphodiesterase 11A 83.21% 85.00%
CHEMBL4040 P28482 MAP kinase ERK2 82.84% 83.82%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.89% 88.56%
CHEMBL3553 P29597 Tyrosine-protein kinase TYK2 81.53% 97.09%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 81.35% 85.30%
CHEMBL4208 P20618 Proteasome component C5 80.76% 90.00%

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.
Ochrosia elliptica

Cross-Links

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PubChem 91643
LOTUS LTS0105414
wikiData Q27160170