Nemanolone A

Details

• Internal ID: 5a65ba48-4aec-46bf-8356-fd8a66847707
• Taxonomy: Hydrocarbon derivatives > Tropones > Tropolones
• IUPAC Name: 2,7,8-trihydroxy-2-methyl-3H-cyclohepta[b]furan-6-one
• InChI: InChI=1S/C10H10O5/c1-10(14)4-5-2-3-6(11)7(12)8(13)9(5)15-10/h2-3,14H,4H2,1H3,(H2,11,12,13)
• InChI Key: YQCYXAQZWILYDX-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀O₅
• Molecular Weight: 210.18 g/mol
• Exact Mass: 210.05282342 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): 0.10
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9186	91.86%
Caco-2	-	0.5431	54.31%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5499	54.99%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8997	89.97%
OATP1B3 inhibitior	+	0.9577	95.77%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9400	94.00%
P-glycoprotein inhibitior	-	0.9665	96.65%
P-glycoprotein substrate	-	0.8994	89.94%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.5990	59.90%
CYP2D6 substrate	-	0.8299	82.99%
CYP3A4 inhibition	-	0.8935	89.35%
CYP2C9 inhibition	-	0.9004	90.04%
CYP2C19 inhibition	-	0.7951	79.51%
CYP2D6 inhibition	-	0.9127	91.27%
CYP1A2 inhibition	-	0.6710	67.10%
CYP2C8 inhibition	-	0.9339	93.39%
CYP inhibitory promiscuity	-	0.9659	96.59%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.4587	45.87%
Eye corrosion	-	0.9697	96.97%
Eye irritation	+	0.6981	69.81%
Skin irritation	-	0.5740	57.40%
Skin corrosion	-	0.7833	78.33%
Ames mutagenesis	-	0.6364	63.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.8243	82.43%
Micronuclear	+	0.6659	66.59%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.7390	73.90%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.5329	53.29%
Acute Oral Toxicity (c)	III	0.3359	33.59%
Estrogen receptor binding	-	0.5819	58.19%
Androgen receptor binding	-	0.5378	53.78%
Thyroid receptor binding	-	0.5748	57.48%
Glucocorticoid receptor binding	-	0.4718	47.18%
Aromatase binding	-	0.8566	85.66%
PPAR gamma	-	0.6400	64.00%
Honey bee toxicity	-	0.9674	96.74%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.8431	84.31%

Targets

Proven Targets:

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	98.41%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	91.36%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.47%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.13%	94.45%
CHEMBL4208	P20618	Proteasome component C5	87.41%	90.00%
CHEMBL2581	P07339	Cathepsin D	87.29%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	86.71%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.44%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	84.12%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.44%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.14%	93.99%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132822156
• LOTUS: LTS0146013
• wikiData: Q104201965