4-Ketocedrol

Details

• Internal ID: daa93963-7133-42b6-829d-90f875704bd9
• 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-10-one
• SMILES (Canonical): CC1CCC2C13CC(C2(C)C)C(CC3=O)(C)O
• SMILES (Isomeric): C[C@@H]1CC[C@@H]2[C@]13C[C@H](C2(C)C)[C@](CC3=O)(C)O
• InChI: InChI=1S/C15H24O2/c1-9-5-6-10-13(2,3)11-7-15(9,10)12(16)8-14(11,4)17/h9-11,17H,5-8H2,1-4H3/t9-,10+,11-,14-,15+/m1/s1
• InChI Key: XJZUKJBDXZUDPI-YHXLARSLSA-N
• Popularity: 6 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: 2.60
• 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	+	0.6656	66.56%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5632	56.32%
OATP2B1 inhibitior	-	0.8448	84.48%
OATP1B1 inhibitior	+	0.9576	95.76%
OATP1B3 inhibitior	+	0.9638	96.38%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.9090	90.90%
P-glycoprotein inhibitior	-	0.9187	91.87%
P-glycoprotein substrate	-	0.9050	90.50%
CYP3A4 substrate	+	0.5218	52.18%
CYP2C9 substrate	-	0.6440	64.40%
CYP2D6 substrate	-	0.8023	80.23%
CYP3A4 inhibition	-	0.9346	93.46%
CYP2C9 inhibition	-	0.7380	73.80%
CYP2C19 inhibition	-	0.8507	85.07%
CYP2D6 inhibition	-	0.9648	96.48%
CYP1A2 inhibition	-	0.6439	64.39%
CYP2C8 inhibition	-	0.9654	96.54%
CYP inhibitory promiscuity	-	0.9869	98.69%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6093	60.93%
Eye corrosion	-	0.9438	94.38%
Eye irritation	+	0.7503	75.03%
Skin irritation	+	0.6205	62.05%
Skin corrosion	-	0.9310	93.10%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7243	72.43%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5157	51.57%
skin sensitisation	+	0.5618	56.18%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.6772	67.72%
Acute Oral Toxicity (c)	III	0.6611	66.11%
Estrogen receptor binding	-	0.7684	76.84%
Androgen receptor binding	-	0.6931	69.31%
Thyroid receptor binding	-	0.5679	56.79%
Glucocorticoid receptor binding	-	0.6595	65.95%
Aromatase binding	-	0.6056	60.56%
PPAR gamma	-	0.7044	70.44%
Honey bee toxicity	-	0.9260	92.60%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.8396	83.96%

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	97.21%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.73%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.31%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.49%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.60%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.64%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	82.36%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.90%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.48%	97.09%
CHEMBL1902	P62942	FK506-binding protein 1A	80.63%	97.05%

Plants that contains it

• Juniperus formosana

Cross-Links

• PubChem: 129685991
• LOTUS: LTS0198454
• wikiData: Q104397292