Nemanolone B

Details

• Internal ID: fb916c0b-824d-41a3-8493-268a6e4d1e53
• Taxonomy: Organoheterocyclic compounds > Cycloheptapyrans
• IUPAC Name: 8,9-dihydroxy-3-methyl-1H-cyclohepta[c]pyran-7-one
• InChI: InChI=1S/C11H10O4/c1-6-4-7-2-3-9(12)11(14)10(13)8(7)5-15-6/h2-4H,5H2,1H3,(H2,12,13,14)
• InChI Key: FEYQIBCZFXTELL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₀O₄
• Molecular Weight: 206.19 g/mol
• Exact Mass: 206.05790880 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 1.35
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9698	96.98%
Caco-2	-	0.5289	52.89%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6735	67.35%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9388	93.88%
OATP1B3 inhibitior	+	0.9867	98.67%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7914	79.14%
P-glycoprotein inhibitior	-	0.9703	97.03%
P-glycoprotein substrate	-	0.9103	91.03%
CYP3A4 substrate	-	0.5762	57.62%
CYP2C9 substrate	-	0.6220	62.20%
CYP2D6 substrate	-	0.8460	84.60%
CYP3A4 inhibition	-	0.8709	87.09%
CYP2C9 inhibition	-	0.6496	64.96%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.8166	81.66%
CYP1A2 inhibition	+	0.7912	79.12%
CYP2C8 inhibition	-	0.9351	93.51%
CYP inhibitory promiscuity	-	0.7544	75.44%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6697	66.97%
Eye corrosion	-	0.9743	97.43%
Eye irritation	+	0.9477	94.77%
Skin irritation	-	0.5799	57.99%
Skin corrosion	-	0.8864	88.64%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7298	72.98%
Micronuclear	+	0.5681	56.81%
Hepatotoxicity	+	0.8000	80.00%
skin sensitisation	-	0.6972	69.72%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.5541	55.41%
Acute Oral Toxicity (c)	III	0.3610	36.10%
Estrogen receptor binding	+	0.6314	63.14%
Androgen receptor binding	+	0.5801	58.01%
Thyroid receptor binding	-	0.5993	59.93%
Glucocorticoid receptor binding	+	0.5686	56.86%
Aromatase binding	-	0.6157	61.57%
PPAR gamma	+	0.6220	62.20%
Honey bee toxicity	-	0.9648	96.48%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9467	94.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	97.54%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.85%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.94%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.27%	98.95%
CHEMBL2039	P27338	Monoamine oxidase B	90.47%	92.51%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.22%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	83.66%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.51%	93.65%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.36%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.21%	94.45%
CHEMBL4208	P20618	Proteasome component C5	81.86%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.62%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.22%	90.71%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.99%	93.40%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.47%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132822157
• LOTUS: LTS0065186
• wikiData: Q103818945