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Isohalitulin

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 982b6c38-f024-4df8-9367-6b21b96dc9b2
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Hydroxyquinolines
IUPAC Name 5-[4-(6,7-dihydroxyquinolin-5-yl)-1-[3-[(3S)-3-methylazecan-1-yl]propyl]pyrrol-3-yl]quinoline-6,7-diol
SMILES (Canonical) CC1CCCCCCCN(C1)CCCN2C=C(C(=C2)C3=C4C=CC=NC4=CC(=C3O)O)C5=C6C=CC=NC6=CC(=C5O)O
SMILES (Isomeric) C[C@H]1CCCCCCCN(C1)CCCN2C=C(C(=C2)C3=C4C=CC=NC4=CC(=C3O)O)C5=C6C=CC=NC6=CC(=C5O)O
InChI InChI=1S/C35H40N4O4/c1-23-10-5-3-2-4-6-15-38(20-23)16-9-17-39-21-26(32-24-11-7-13-36-28(24)18-30(40)34(32)42)27(22-39)33-25-12-8-14-37-29(25)19-31(41)35(33)43/h7-8,11-14,18-19,21-23,40-43H,2-6,9-10,15-17,20H2,1H3/t23-/m0/s1
InChI Key LGDWVQUZDQKWEQ-QHCPKHFHSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C35H40N4O4
Molecular Weight 580.70 g/mol
Exact Mass 580.30495577 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 6.60
Atomic LogP (AlogP) 7.42
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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RefChem:149398
5-(4-(6,7-dihydroxyquinolin-5-yl)-1-(3-((3S)-3-methylazecan-1-yl)propyl)pyrrol-3-yl)quinoline-6,7-diol
5-(4-(6,7-dihydroxyquinolin-5-yl)-1-(3-(3-methylazecan-1-yl)propyl)pyrrol-3-yl)quinoline-6,7-diol
CHEMBL1075736

2D Structure

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2D Structure of Isohalitulin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9337 93.37%
Caco-2 - 0.8842 88.42%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7040 70.40%
OATP2B1 inhibitior - 0.7150 71.50%
OATP1B1 inhibitior + 0.8818 88.18%
OATP1B3 inhibitior + 0.9338 93.38%
MATE1 inhibitior - 0.7000 70.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9751 97.51%
P-glycoprotein inhibitior + 0.7945 79.45%
P-glycoprotein substrate + 0.8024 80.24%
CYP3A4 substrate + 0.6726 67.26%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.4139 41.39%
CYP3A4 inhibition - 0.5900 59.00%
CYP2C9 inhibition - 0.8816 88.16%
CYP2C19 inhibition - 0.8993 89.93%
CYP2D6 inhibition - 0.8819 88.19%
CYP1A2 inhibition - 0.6550 65.50%
CYP2C8 inhibition + 0.6012 60.12%
CYP inhibitory promiscuity + 0.5407 54.07%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6266 62.66%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9050 90.50%
Skin irritation - 0.7818 78.18%
Skin corrosion - 0.9434 94.34%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8287 82.87%
Micronuclear + 0.6600 66.00%
Hepatotoxicity - 0.5436 54.36%
skin sensitisation - 0.8801 88.01%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.9606 96.06%
Acute Oral Toxicity (c) III 0.6249 62.49%
Estrogen receptor binding + 0.7469 74.69%
Androgen receptor binding + 0.7647 76.47%
Thyroid receptor binding + 0.6045 60.45%
Glucocorticoid receptor binding + 0.6042 60.42%
Aromatase binding + 0.7370 73.70%
PPAR gamma + 0.7072 70.72%
Honey bee toxicity - 0.9516 95.16%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9364 93.64%

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 98.88% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.16% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.63% 91.11%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 96.92% 93.10%
CHEMBL1951 P21397 Monoamine oxidase A 95.55% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.20% 86.33%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.00% 95.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.24% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.19% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.66% 92.94%
CHEMBL5805 Q9NR97 Toll-like receptor 8 90.74% 96.25%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.97% 99.15%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.34% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.59% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.31% 94.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 86.90% 98.33%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.38% 93.99%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 86.26% 96.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.93% 97.25%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 83.83% 86.00%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 82.90% 91.43%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.62% 90.71%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 82.61% 94.78%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 81.78% 95.34%
CHEMBL3105 P09874 Poly [ADP-ribose] polymerase-1 81.57% 93.90%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.48% 100.00%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 81.47% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.34% 93.56%
CHEMBL4235 P28845 11-beta-hydroxysteroid dehydrogenase 1 81.15% 97.98%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 80.91% 91.81%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 80.82% 95.52%

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.
There are no matching plants.

Cross-Links

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PubChem 135929543
LOTUS LTS0169210
wikiData Q105151297