Khusitoneol

Details

• Internal ID: 10329ff8-15f4-4ec5-9091-0a9af0bee6aa
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: 1-[(1S,4aS,5R,8aS)-5-hydroxy-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]ethanone
• SMILES (Canonical): CC1=CC2C(CCC(=C)C2C(C1)O)C(=O)C
• SMILES (Isomeric): CC1=C[C@@H]2[C@H](CCC(=C)[C@H]2[C@@H](C1)O)C(=O)C
• InChI: InChI=1S/C14H20O2/c1-8-6-12-11(10(3)15)5-4-9(2)14(12)13(16)7-8/h6,11-14,16H,2,4-5,7H2,1,3H3/t11-,12-,13-,14-/m1/s1
• InChI Key: VKTCMILHNZQTDC-AAVRWANBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₂
• Molecular Weight: 220.31 g/mol
• Exact Mass: 220.146329876 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 2.48
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8041	80.41%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4889	48.89%
OATP2B1 inhibitior	-	0.8507	85.07%
OATP1B1 inhibitior	+	0.9033	90.33%
OATP1B3 inhibitior	+	0.9550	95.50%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5901	59.01%
BSEP inhibitior	-	0.9237	92.37%
P-glycoprotein inhibitior	-	0.9400	94.00%
P-glycoprotein substrate	-	0.8247	82.47%
CYP3A4 substrate	+	0.5139	51.39%
CYP2C9 substrate	-	0.8348	83.48%
CYP2D6 substrate	-	0.7470	74.70%
CYP3A4 inhibition	-	0.6325	63.25%
CYP2C9 inhibition	-	0.9024	90.24%
CYP2C19 inhibition	-	0.7714	77.14%
CYP2D6 inhibition	-	0.8942	89.42%
CYP1A2 inhibition	-	0.6402	64.02%
CYP2C8 inhibition	-	0.9116	91.16%
CYP inhibitory promiscuity	-	0.8640	86.40%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5822	58.22%
Eye corrosion	-	0.9684	96.84%
Eye irritation	-	0.5944	59.44%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9338	93.38%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7183	71.83%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5524	55.24%
skin sensitisation	+	0.7422	74.22%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5338	53.38%
Acute Oral Toxicity (c)	III	0.7983	79.83%
Estrogen receptor binding	-	0.8022	80.22%
Androgen receptor binding	-	0.5979	59.79%
Thyroid receptor binding	-	0.6818	68.18%
Glucocorticoid receptor binding	-	0.5429	54.29%
Aromatase binding	-	0.8785	87.85%
PPAR gamma	-	0.8943	89.43%
Honey bee toxicity	-	0.9068	90.68%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9567	95.67%

Targets

Proven Targets:

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	90.71%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.06%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.75%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.95%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.23%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.69%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.50%	91.19%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.03%	93.03%

Plants that contains it

• Cussonia bancoensis

Cross-Links

• PubChem: 101417439
• NPASS: NPC258072