Nepodin

Details

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Internal ID 1bfc3f15-ef61-42c7-baab-71f4019ac75c
Taxonomy Benzenoids > Naphthalenes > Naphthols and derivatives
IUPAC Name 1-(1,8-dihydroxy-3-methylnaphthalen-2-yl)ethanone
SMILES (Canonical) CC1=CC2=C(C(=CC=C2)O)C(=C1C(=O)C)O
SMILES (Isomeric) CC1=CC2=C(C(=CC=C2)O)C(=C1C(=O)C)O
InChI InChI=1S/C13H12O3/c1-7-6-9-4-3-5-10(15)12(9)13(16)11(7)8(2)14/h3-6,15-16H,1-2H3
InChI Key DMLHPCALHMPJHS-UHFFFAOYSA-N
Popularity 42 references in papers

Physical and Chemical Properties

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Molecular Formula C13H12O3
Molecular Weight 216.23 g/mol
Exact Mass 216.078644241 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 3.10
Atomic LogP (AlogP) 2.76
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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3785-24-8
Musizin
dianellidin
1-(1,8-dihydroxy-3-methylnaphthalen-2-yl)ethanone
Ethanone, 1-(1,8-dihydroxy-3-methyl-2-naphthalenyl)-
CHEBI:7520
1-(1,8-Dihydroxy-3-methyl-naphthalen-2-yl)-ethanone
2-Acetyl-1,8-dihydroxy-3-methylnaphthalene
XST9SRR6X4
1-(1,8-Dihydroxy-3-methyl-2-naphthalenyl)ethanone
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Nepodin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9961 99.61%
Caco-2 + 0.7943 79.43%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.8334 83.34%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9378 93.78%
OATP1B3 inhibitior + 0.9374 93.74%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.8239 82.39%
P-glycoprotein inhibitior - 0.9312 93.12%
P-glycoprotein substrate - 0.9313 93.13%
CYP3A4 substrate - 0.5703 57.03%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8347 83.47%
CYP3A4 inhibition - 0.5846 58.46%
CYP2C9 inhibition + 0.7838 78.38%
CYP2C19 inhibition + 0.7356 73.56%
CYP2D6 inhibition - 0.8120 81.20%
CYP1A2 inhibition + 0.9674 96.74%
CYP2C8 inhibition - 0.6068 60.68%
CYP inhibitory promiscuity + 0.6858 68.58%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8322 83.22%
Carcinogenicity (trinary) Non-required 0.6359 63.59%
Eye corrosion - 0.9737 97.37%
Eye irritation + 0.9313 93.13%
Skin irritation + 0.6880 68.80%
Skin corrosion - 0.8141 81.41%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7717 77.17%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.7500 75.00%
skin sensitisation + 0.5303 53.03%
Respiratory toxicity - 0.8111 81.11%
Reproductive toxicity - 0.6556 65.56%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.5973 59.73%
Acute Oral Toxicity (c) III 0.8603 86.03%
Estrogen receptor binding + 0.7515 75.15%
Androgen receptor binding - 0.5268 52.68%
Thyroid receptor binding - 0.6433 64.33%
Glucocorticoid receptor binding + 0.7837 78.37%
Aromatase binding - 0.6117 61.17%
PPAR gamma - 0.5750 57.50%
Honey bee toxicity - 0.9770 97.70%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9785 97.85%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.71% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 93.43% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.53% 95.56%
CHEMBL2581 P07339 Cathepsin D 87.79% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.67% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.00% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.49% 86.33%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 84.99% 93.65%
CHEMBL1936 P10721 Stem cell growth factor receptor 81.32% 84.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.30% 99.23%

Cross-Links

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PubChem 100780
NPASS NPC160499
ChEMBL CHEMBL508681
LOTUS LTS0002017
wikiData Q105030079