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Hachijodine E

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 09a78845-6bcb-4de8-9a57-a48b0046b068
Taxonomy Organoheterocyclic compounds > Pyridines and derivatives
IUPAC Name N-methyl-N-(13-pyridin-3-yltridecyl)hydroxylamine
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C19H34N2O/c1-21(22)17-12-10-8-6-4-2-3-5-7-9-11-14-19-15-13-16-20-18-19/h13,15-16,18,22H,2-12,14,17H2,1H3
InChI Key BIWXINAQTYJZGO-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C19H34N2O
Molecular Weight 306.50 g/mol
Exact Mass 306.267113712 g/mol
Topological Polar Surface Area (TPSA) 36.40 Ų
XlogP 6.20
Atomic LogP (AlogP) 5.24
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 14

Synonyms

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CHEMBL496434

2D Structure

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2D Structure of Hachijodine E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9202 92.02%
Caco-2 + 0.6828 68.28%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Lysosomes 0.4251 42.51%
OATP2B1 inhibitior - 0.8591 85.91%
OATP1B1 inhibitior + 0.9175 91.75%
OATP1B3 inhibitior + 0.9402 94.02%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5500 55.00%
BSEP inhibitior + 0.5730 57.30%
P-glycoprotein inhibitior - 0.9041 90.41%
P-glycoprotein substrate - 0.6987 69.87%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 0.7735 77.35%
CYP2D6 substrate - 0.6943 69.43%
CYP3A4 inhibition + 0.5238 52.38%
CYP2C9 inhibition - 0.7755 77.55%
CYP2C19 inhibition - 0.7143 71.43%
CYP2D6 inhibition - 0.7445 74.45%
CYP1A2 inhibition - 0.6688 66.88%
CYP2C8 inhibition - 0.8064 80.64%
CYP inhibitory promiscuity - 0.9702 97.02%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7400 74.00%
Carcinogenicity (trinary) Non-required 0.5821 58.21%
Eye corrosion - 0.9366 93.66%
Eye irritation - 0.7515 75.15%
Skin irritation - 0.5627 56.27%
Skin corrosion - 0.6967 69.67%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9290 92.90%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.6217 62.17%
skin sensitisation - 0.7929 79.29%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity - 0.5444 54.44%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.8044 80.44%
Acute Oral Toxicity (c) III 0.6539 65.39%
Estrogen receptor binding + 0.7764 77.64%
Androgen receptor binding - 0.9166 91.66%
Thyroid receptor binding + 0.6685 66.85%
Glucocorticoid receptor binding - 0.5131 51.31%
Aromatase binding - 0.5091 50.91%
PPAR gamma + 0.6916 69.16%
Honey bee toxicity - 0.9578 95.78%
Biodegradation - 0.5000 50.00%
Crustacea aquatic toxicity + 0.5553 55.53%
Fish aquatic toxicity - 0.8164 81.64%

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 97.87% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.93% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 88.50% 94.73%
CHEMBL2885 P07451 Carbonic anhydrase III 86.34% 87.45%
CHEMBL226 P30542 Adenosine A1 receptor 84.92% 95.93%
CHEMBL3902 P09211 Glutathione S-transferase Pi 84.58% 93.81%
CHEMBL5805 Q9NR97 Toll-like receptor 8 83.64% 96.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.49% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.49% 86.33%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.36% 90.24%
CHEMBL255 P29275 Adenosine A2b receptor 81.61% 98.59%

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 10244668
LOTUS LTS0036628
wikiData Q104936855