Nodulisporol

Details

• Internal ID: e366e56a-7d34-499f-a472-387f4791c327
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: 5-methoxy-1,2,3,4-tetrahydronaphthalene-1,4-diol
• InChI: InChI=1S/C11H14O3/c1-14-10-4-2-3-7-8(12)5-6-9(13)11(7)10/h2-4,8-9,12-13H,5-6H2,1H3
• InChI Key: AHHAFDIASKKVSM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₃
• Molecular Weight: 194.23 g/mol
• Exact Mass: 194.094294304 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.56
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• 5-methoxy-1,2,3,4-tetrahydronaphthalene-1,4-diol
• RefChem:166384
• 1,2,3,4-Tetrahydro-5-methoxynaphthalene-1,4-diol
• CHEMBL226191
• CHEBI:203170
• BDBM50208248
• (1,2,3,4-tetrahydro-5-methoxynaphthalene-1,4-diol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.6351	63.51%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8343	83.43%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.9706	97.06%
OATP1B3 inhibitior	+	0.9709	97.09%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9548	95.48%
P-glycoprotein inhibitior	-	0.9730	97.30%
P-glycoprotein substrate	-	0.8409	84.09%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8074	80.74%
CYP2D6 substrate	+	0.6131	61.31%
CYP3A4 inhibition	-	0.9003	90.03%
CYP2C9 inhibition	-	0.8104	81.04%
CYP2C19 inhibition	+	0.6781	67.81%
CYP2D6 inhibition	-	0.8767	87.67%
CYP1A2 inhibition	+	0.9539	95.39%
CYP2C8 inhibition	-	0.6457	64.57%
CYP inhibitory promiscuity	-	0.7296	72.96%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7722	77.22%
Carcinogenicity (trinary)	Non-required	0.4610	46.10%
Eye corrosion	-	0.9484	94.84%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.5416	54.16%
Skin corrosion	-	0.8686	86.86%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3882	38.82%
Micronuclear	-	0.7241	72.41%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.7336	73.36%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.6155	61.55%
Acute Oral Toxicity (c)	III	0.6815	68.15%
Estrogen receptor binding	-	0.7445	74.45%
Androgen receptor binding	-	0.6325	63.25%
Thyroid receptor binding	-	0.5691	56.91%
Glucocorticoid receptor binding	-	0.7749	77.49%
Aromatase binding	-	0.9247	92.47%
PPAR gamma	-	0.6204	62.04%
Honey bee toxicity	-	0.9439	94.39%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.7100	71.00%
Fish aquatic toxicity	-	0.5660	56.60%

Targets

Proven Targets:

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	96.46%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.39%	95.89%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.08%	89.62%
CHEMBL2581	P07339	Cathepsin D	85.73%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.59%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.44%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.39%	95.56%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	83.19%	94.03%
CHEMBL2535	P11166	Glucose transporter	83.01%	98.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.48%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.74%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.93%	93.99%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44423670
• LOTUS: LTS0147615
• wikiData: Q77375879