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Muscaridine

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 62efcedd-6d0c-4d43-8cf5-3682149dd508
Taxonomy Organic nitrogen compounds > Organonitrogen compounds > Quaternary ammonium salts > Tetraalkylammonium salts
IUPAC Name [(4R,5S)-4,5-dihydroxyhexyl]-trimethylazanium
SMILES (Canonical) CC(C(CCC[N+](C)(C)C)O)O
SMILES (Isomeric) C[C@@H]([C@@H](CCC[N+](C)(C)C)O)O
InChI InChI=1S/C9H22NO2/c1-8(11)9(12)6-5-7-10(2,3)4/h8-9,11-12H,5-7H2,1-4H3/q+1/t8-,9+/m0/s1
InChI Key LPZBCQRFTKPWLL-DTWKUNHWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C9H22NO2+
Molecular Weight 176.28 g/mol
Exact Mass 176.165053945 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 0.10
Atomic LogP (AlogP) 0.21
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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6801-43-0
1-Hexanaminium, 4,5-dihydroxy-N,N,N-trimethyl-, (R*,S*)-
[(4R,5S)-4,5-dihydroxyhexyl]-trimethylazanium
DTXSID60218200
Q15628417

2D Structure

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2D Structure of Muscaridine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9406 94.06%
Caco-2 + 0.7784 77.84%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Lysosomes 0.5375 53.75%
OATP2B1 inhibitior - 0.8470 84.70%
OATP1B1 inhibitior + 0.9619 96.19%
OATP1B3 inhibitior + 0.9460 94.60%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.9489 94.89%
P-glycoprotein inhibitior - 0.9712 97.12%
P-glycoprotein substrate - 0.8797 87.97%
CYP3A4 substrate - 0.6713 67.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6966 69.66%
CYP3A4 inhibition - 0.9371 93.71%
CYP2C9 inhibition - 0.8832 88.32%
CYP2C19 inhibition - 0.9166 91.66%
CYP2D6 inhibition - 0.9123 91.23%
CYP1A2 inhibition - 0.9072 90.72%
CYP2C8 inhibition - 0.9921 99.21%
CYP inhibitory promiscuity - 0.9918 99.18%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.6600 66.00%
Carcinogenicity (trinary) Non-required 0.7658 76.58%
Eye corrosion - 0.6804 68.04%
Eye irritation + 0.7448 74.48%
Skin irritation - 0.5869 58.69%
Skin corrosion - 0.5302 53.02%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4852 48.52%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.7713 77.13%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity - 0.8111 81.11%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.6509 65.09%
Acute Oral Toxicity (c) III 0.6957 69.57%
Estrogen receptor binding - 0.9000 90.00%
Androgen receptor binding - 0.8820 88.20%
Thyroid receptor binding - 0.7216 72.16%
Glucocorticoid receptor binding - 0.7935 79.35%
Aromatase binding - 0.8726 87.26%
PPAR gamma - 0.7542 75.42%
Honey bee toxicity - 0.9864 98.64%
Biodegradation - 0.5500 55.00%
Crustacea aquatic toxicity - 0.8600 86.00%
Fish aquatic toxicity - 0.9678 96.78%

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 94.19% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.47% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.76% 97.29%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.44% 96.47%
CHEMBL2885 P07451 Carbonic anhydrase III 81.06% 87.45%

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 6455708
LOTUS LTS0261740
wikiData Q15628417