Khusitone

Details

• Internal ID: b01c455e-c03d-4d22-9a6c-83ee2f5c6d77
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
• IUPAC Name: 1-[(1S,4aS,8aS)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]ethanone
• SMILES (Canonical): CC1=CC2C(CC1)C(=C)CCC2C(=O)C
• SMILES (Isomeric): CC1=C[C@H]2[C@H](CC1)C(=C)CC[C@@H]2C(=O)C
• InChI: InChI=1S/C14H20O/c1-9-4-6-12-10(2)5-7-13(11(3)15)14(12)8-9/h8,12-14H,2,4-7H2,1,3H3/t12-,13-,14+/m1/s1
• InChI Key: YXIJNEOZFSAIAQ-MCIONIFRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O
• Molecular Weight: 204.31 g/mol
• Exact Mass: 204.151415257 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 3.51
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• DTXSID801347172
• 2221-76-3
• Q63396412

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.8893	88.93%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Lysosomes	0.4133	41.33%
OATP2B1 inhibitior	-	0.8466	84.66%
OATP1B1 inhibitior	+	0.9128	91.28%
OATP1B3 inhibitior	+	0.9247	92.47%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9143	91.43%
P-glycoprotein inhibitior	-	0.9309	93.09%
P-glycoprotein substrate	-	0.9190	91.90%
CYP3A4 substrate	+	0.5179	51.79%
CYP2C9 substrate	-	0.8058	80.58%
CYP2D6 substrate	-	0.7529	75.29%
CYP3A4 inhibition	-	0.8259	82.59%
CYP2C9 inhibition	-	0.8292	82.92%
CYP2C19 inhibition	-	0.6626	66.26%
CYP2D6 inhibition	-	0.9332	93.32%
CYP1A2 inhibition	+	0.5219	52.19%
CYP2C8 inhibition	-	0.8471	84.71%
CYP inhibitory promiscuity	-	0.5543	55.43%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5460	54.60%
Eye corrosion	-	0.8468	84.68%
Eye irritation	+	0.7621	76.21%
Skin irritation	-	0.5377	53.77%
Skin corrosion	-	0.9611	96.11%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5735	57.35%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	+	0.9005	90.05%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.4524	45.24%
Acute Oral Toxicity (c)	III	0.7188	71.88%
Estrogen receptor binding	-	0.8667	86.67%
Androgen receptor binding	+	0.5347	53.47%
Thyroid receptor binding	-	0.7832	78.32%
Glucocorticoid receptor binding	-	0.6786	67.86%
Aromatase binding	-	0.8937	89.37%
PPAR gamma	-	0.8804	88.04%
Honey bee toxicity	-	0.9263	92.63%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9965	99.65%

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	90.28%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.64%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.00%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.99%	100.00%
CHEMBL2581	P07339	Cathepsin D	82.96%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.74%	92.94%

Plants that contains it

• Cussonia bancoensis

Cross-Links

• PubChem: 97046659
• NPASS: NPC85897