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Lissoclinotoxin F

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 abeeaf66-5d56-410b-951b-2f1ba6d10a31
Taxonomy Benzenoids > Benzene and substituted derivatives > Phenethylamines
IUPAC Name 2-[1-[2-(dimethylamino)ethyl]-3,4,7,8-tetramethoxy-2,9-bis(methylsulfanyl)benzo[c][1,2,5]benzotrithiepin-10-yl]-N,N-dimethylethanamine
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H38N2O4S5/c1-27(2)13-11-15-21(33-9)17(29-5)19(31-7)25-23(15)35-24-16(12-14-28(3)4)22(34-10)18(30-6)20(32-8)26(24)37-36-25/h11-14H2,1-10H3
InChI Key DNJBHFLCTDTJMS-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C26H38N2O4S5
Molecular Weight 602.90 g/mol
Exact Mass 602.14351357 g/mol
Topological Polar Surface Area (TPSA) 170.00 Ų
XlogP 7.40
Atomic LogP (AlogP) 6.99
H-Bond Acceptor 11
H-Bond Donor 0
Rotatable Bonds 12

Synonyms

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CHEMBL375614

2D Structure

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2D Structure of Lissoclinotoxin F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9522 95.22%
Caco-2 - 0.5489 54.89%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Lysosomes 0.5278 52.78%
OATP2B1 inhibitior - 0.8593 85.93%
OATP1B1 inhibitior + 0.8848 88.48%
OATP1B3 inhibitior + 0.9382 93.82%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior + 0.5750 57.50%
BSEP inhibitior + 0.7389 73.89%
P-glycoprotein inhibitior + 0.6396 63.96%
P-glycoprotein substrate - 0.7953 79.53%
CYP3A4 substrate + 0.5877 58.77%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.6611 66.11%
CYP3A4 inhibition + 0.6570 65.70%
CYP2C9 inhibition - 0.7267 72.67%
CYP2C19 inhibition - 0.6897 68.97%
CYP2D6 inhibition - 0.6866 68.66%
CYP1A2 inhibition - 0.6644 66.44%
CYP2C8 inhibition - 0.8161 81.61%
CYP inhibitory promiscuity - 0.6814 68.14%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7700 77.00%
Carcinogenicity (trinary) Non-required 0.6431 64.31%
Eye corrosion - 0.9830 98.30%
Eye irritation - 0.8040 80.40%
Skin irritation - 0.7651 76.51%
Skin corrosion - 0.9143 91.43%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6613 66.13%
Micronuclear - 0.5400 54.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8335 83.35%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7916 79.16%
Acute Oral Toxicity (c) III 0.6046 60.46%
Estrogen receptor binding + 0.7209 72.09%
Androgen receptor binding + 0.6901 69.01%
Thyroid receptor binding + 0.5680 56.80%
Glucocorticoid receptor binding + 0.6721 67.21%
Aromatase binding + 0.5771 57.71%
PPAR gamma + 0.5446 54.46%
Honey bee toxicity - 0.6388 63.88%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9636 96.36%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.24% 96.09%
CHEMBL240 Q12809 HERG 91.03% 89.76%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 89.91% 92.68%
CHEMBL2487 P05067 Beta amyloid A4 protein 88.28% 96.74%
CHEMBL2581 P07339 Cathepsin D 86.30% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 84.68% 95.93%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.47% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.86% 94.00%

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.
There are no matching plants.

Cross-Links

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PubChem 10077362
LOTUS LTS0155536
wikiData Q104401581