Nambinone D

Details

• Internal ID: 9cdb9841-b031-4f7d-ad03-b29d33d50307
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: (5S)-5-[(1R)-2-(hydroxymethyl)-4,4-dimethylcyclopent-2-en-1-yl]-5-methyl-4-methylidenecyclopent-2-en-1-one
• InChI: InChI=1S/C15H20O2/c1-10-5-6-13(17)15(10,4)12-8-14(2,3)7-11(12)9-16/h5-7,12,16H,1,8-9H2,2-4H3/t12-,15-/m1/s1
• InChI Key: MHQYVHBVEQNYQZ-IUODEOHRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.65
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9924	99.24%
Caco-2	+	0.6863	68.63%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6750	67.50%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.9329	93.29%
OATP1B3 inhibitior	+	0.8900	89.00%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8738	87.38%
P-glycoprotein inhibitior	-	0.9649	96.49%
P-glycoprotein substrate	-	0.7554	75.54%
CYP3A4 substrate	+	0.5407	54.07%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8789	87.89%
CYP3A4 inhibition	-	0.8270	82.70%
CYP2C9 inhibition	-	0.7871	78.71%
CYP2C19 inhibition	-	0.7296	72.96%
CYP2D6 inhibition	-	0.9025	90.25%
CYP1A2 inhibition	-	0.7117	71.17%
CYP2C8 inhibition	-	0.9706	97.06%
CYP inhibitory promiscuity	-	0.7261	72.61%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7944	79.44%
Carcinogenicity (trinary)	Non-required	0.6278	62.78%
Eye corrosion	-	0.9455	94.55%
Eye irritation	+	0.6182	61.82%
Skin irritation	-	0.5858	58.58%
Skin corrosion	-	0.9456	94.56%
Ames mutagenesis	-	0.5637	56.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4731	47.31%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5862	58.62%
skin sensitisation	+	0.4924	49.24%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.4842	48.42%
Acute Oral Toxicity (c)	III	0.6713	67.13%
Estrogen receptor binding	-	0.6825	68.25%
Androgen receptor binding	-	0.5965	59.65%
Thyroid receptor binding	-	0.5867	58.67%
Glucocorticoid receptor binding	-	0.5609	56.09%
Aromatase binding	-	0.5904	59.04%
PPAR gamma	-	0.7848	78.48%
Honey bee toxicity	-	0.9391	93.91%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9912	99.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.65%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.15%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.84%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.07%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.31%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.07%	100.00%
CHEMBL4208	P20618	Proteasome component C5	82.54%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.65%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.40%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71467140
• LOTUS: LTS0216802
• wikiData: Q75064029