Nodulisporone

Details

• Internal ID: 644470cb-6f7a-48a2-ba72-47ca0e1ddec5
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: 4-hydroxy-8-methoxy-3,4-dihydro-2H-naphthalen-1-one
• SMILES (Canonical): COC1=CC=CC2=C1C(=O)CCC2O
• SMILES (Isomeric): COC1=CC=CC2=C1C(=O)CCC2O
• InChI: InChI=1S/C11H12O3/c1-14-10-4-2-3-7-8(12)5-6-9(13)11(7)10/h2-4,8,12H,5-6H2,1H3
• InChI Key: YVFDRXJKRIDQPY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₃
• Molecular Weight: 192.21 g/mol
• Exact Mass: 192.078644241 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.71
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• CHEMBL226407
• BDBM50208247
• (3,4-dihydro-4-hydroxy-8-methoxynaphthalene-1(2H)-one)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7934	79.34%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8689	86.89%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.9687	96.87%
OATP1B3 inhibitior	+	0.9797	97.97%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9321	93.21%
P-glycoprotein inhibitior	-	0.9684	96.84%
P-glycoprotein substrate	-	0.9161	91.61%
CYP3A4 substrate	+	0.5620	56.20%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6926	69.26%
CYP3A4 inhibition	-	0.8798	87.98%
CYP2C9 inhibition	-	0.8852	88.52%
CYP2C19 inhibition	+	0.6657	66.57%
CYP2D6 inhibition	-	0.9253	92.53%
CYP1A2 inhibition	+	0.9692	96.92%
CYP2C8 inhibition	-	0.7726	77.26%
CYP inhibitory promiscuity	-	0.8617	86.17%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8122	81.22%
Carcinogenicity (trinary)	Non-required	0.4712	47.12%
Eye corrosion	-	0.9265	92.65%
Eye irritation	+	0.8188	81.88%
Skin irritation	+	0.5312	53.12%
Skin corrosion	-	0.9347	93.47%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6859	68.59%
Micronuclear	-	0.6592	65.92%
Hepatotoxicity	+	0.5551	55.51%
skin sensitisation	-	0.8159	81.59%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.5634	56.34%
Acute Oral Toxicity (c)	III	0.6506	65.06%
Estrogen receptor binding	-	0.7619	76.19%
Androgen receptor binding	-	0.6194	61.94%
Thyroid receptor binding	-	0.6265	62.65%
Glucocorticoid receptor binding	-	0.8501	85.01%
Aromatase binding	-	0.9340	93.40%
PPAR gamma	-	0.5424	54.24%
Honey bee toxicity	-	0.9247	92.47%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	-	0.5000	50.00%

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	94.83%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.83%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.18%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.80%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.58%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.78%	86.33%
CHEMBL2535	P11166	Glucose transporter	86.23%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.30%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.28%	85.14%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.54%	97.14%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.20%	93.03%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	80.98%	94.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.64%	94.45%

Plants that contains it

• Garcinia atroviridis

Cross-Links

• PubChem: 44423671
• LOTUS: LTS0184292
• wikiData: Q77499866