Jasonone

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	7b5f4c2c-2898-434b-9c03-89e1f0ff6b06
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
IUPAC Name	(1S,3aS,4R,8aS)-1-hydroxy-4,8a-dimethyl-1,2,3,3a,4,5,7,8-octahydroazulen-6-one
SMILES (Canonical)	CC1CC(=O)CCC2(C1CCC2O)C
SMILES (Isomeric)	C[C@@H]1CC(=O)CC[C@]2([C@H]1CC[C@@H]2O)C
InChI	InChI=1S/C12H20O2/c1-8-7-9(13)5-6-12(2)10(8)3-4-11(12)14/h8,10-11,14H,3-7H2,1-2H3/t8-,10+,11+,12+/m1/s1
InChI Key	YUNOIGISYJWSIL-QTKMDUPCSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₂H₂₀O₂
Molecular Weight	196.29 g/mol
Exact Mass	196.146329876 g/mol
Topological Polar Surface Area (TPSA)	37.30 Å²
XlogP	1.60
Atomic LogP (AlogP)	2.15
H-Bond Acceptor	2
H-Bond Donor	1
Rotatable Bonds	0

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	+	0.7882	78.82%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5673	56.73%
OATP2B1 inhibitior	-	0.8444	84.44%
OATP1B1 inhibitior	+	0.9541	95.41%
OATP1B3 inhibitior	+	0.9740	97.40%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.8553	85.53%
P-glycoprotein inhibitior	-	0.9499	94.99%
P-glycoprotein substrate	-	0.9032	90.32%
CYP3A4 substrate	+	0.6494	64.94%
CYP2C9 substrate	-	0.5308	53.08%
CYP2D6 substrate	-	0.7538	75.38%
CYP3A4 inhibition	-	0.9022	90.22%
CYP2C9 inhibition	-	0.8769	87.69%
CYP2C19 inhibition	-	0.8942	89.42%
CYP2D6 inhibition	-	0.9648	96.48%
CYP1A2 inhibition	-	0.5349	53.49%
CYP2C8 inhibition	-	0.9309	93.09%
CYP inhibitory promiscuity	-	0.9838	98.38%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5863	58.63%
Eye corrosion	-	0.9615	96.15%
Eye irritation	+	0.6251	62.51%
Skin irritation	+	0.6886	68.86%
Skin corrosion	-	0.8621	86.21%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7618	76.18%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.7301	73.01%
skin sensitisation	+	0.4756	47.56%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.8213	82.13%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.7023	70.23%
Acute Oral Toxicity (c)	III	0.7491	74.91%
Estrogen receptor binding	-	0.7645	76.45%
Androgen receptor binding	-	0.5631	56.31%
Thyroid receptor binding	-	0.8413	84.13%
Glucocorticoid receptor binding	-	0.7500	75.00%
Aromatase binding	-	0.8189	81.89%
PPAR gamma	-	0.8621	86.21%
Honey bee toxicity	-	0.9247	92.47%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.8391	83.91%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	94.06%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.34%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.99%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.94%	91.11%
CHEMBL1871	P10275	Androgen Receptor	90.36%	96.43%
CHEMBL1902	P62942	FK506-binding protein 1A	89.28%	97.05%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.17%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.04%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.70%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.08%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.26%	90.71%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Nephelium ramboutan-ake