Ketocedrol

Details

• Internal ID: 992c551d-b9d5-42ca-9a70-e4ba37c2613e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Cedrane and isocedrane sesquiterpenoids
• IUPAC Name: (1S,2R,5S,7R,8R)-8-hydroxy-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecan-4-one
• SMILES (Canonical): CC1CC(=O)C2C13CCC(C(C3)C2(C)C)(C)O
• SMILES (Isomeric): C[C@@H]1CC(=O)[C@@H]2[C@]13CC[C@@]([C@H](C3)C2(C)C)(C)O
• InChI: InChI=1S/C15H24O2/c1-9-7-10(16)12-13(2,3)11-8-15(9,12)6-5-14(11,4)17/h9,11-12,17H,5-8H2,1-4H3/t9-,11-,12+,14-,15+/m1/s1
• InChI Key: XIMICEGRDLIEAI-DJOIZQNCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.79
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

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	+	0.5846	58.46%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6061	60.61%
OATP2B1 inhibitior	-	0.8494	84.94%
OATP1B1 inhibitior	+	0.9252	92.52%
OATP1B3 inhibitior	+	0.9687	96.87%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.9330	93.30%
P-glycoprotein inhibitior	-	0.9457	94.57%
P-glycoprotein substrate	-	0.8963	89.63%
CYP3A4 substrate	+	0.5384	53.84%
CYP2C9 substrate	-	0.6440	64.40%
CYP2D6 substrate	-	0.8023	80.23%
CYP3A4 inhibition	-	0.9168	91.68%
CYP2C9 inhibition	-	0.7886	78.86%
CYP2C19 inhibition	-	0.9096	90.96%
CYP2D6 inhibition	-	0.9630	96.30%
CYP1A2 inhibition	-	0.7160	71.60%
CYP2C8 inhibition	-	0.9691	96.91%
CYP inhibitory promiscuity	-	0.9858	98.58%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6583	65.83%
Eye corrosion	-	0.9403	94.03%
Eye irritation	+	0.7786	77.86%
Skin irritation	+	0.6494	64.94%
Skin corrosion	-	0.9366	93.66%
Ames mutagenesis	+	0.5372	53.72%
Human Ether-a-go-go-Related Gene inhibition	-	0.7198	71.98%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.5496	54.96%
skin sensitisation	+	0.6725	67.25%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.5475	54.75%
Acute Oral Toxicity (c)	III	0.7970	79.70%
Estrogen receptor binding	-	0.7183	71.83%
Androgen receptor binding	-	0.5532	55.32%
Thyroid receptor binding	-	0.5731	57.31%
Glucocorticoid receptor binding	-	0.5911	59.11%
Aromatase binding	-	0.6923	69.23%
PPAR gamma	-	0.7998	79.98%
Honey bee toxicity	-	0.8850	88.50%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.8574	85.74%

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	93.88%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.21%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.14%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.60%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.25%	82.69%
CHEMBL2581	P07339	Cathepsin D	84.27%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.24%	97.09%
CHEMBL299	P17252	Protein kinase C alpha	83.57%	98.03%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.60%	93.04%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.54%	100.00%
CHEMBL1902	P62942	FK506-binding protein 1A	81.98%	97.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.29%	94.45%

Plants that contains it

• Juniperus squamata

Cross-Links

• PubChem: 21592310
• LOTUS: LTS0001299
• wikiData: Q105328583