Caryolane-1-ol-9-one

Details

• Internal ID: d54d757b-a65b-4258-af3c-7901f3210416
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 1-hydroxy-4,4,8-trimethyltricyclo[6.3.1.02,5]dodecan-9-one
• InChI: InChI=1S/C15H24O2/c1-13(2)8-11-10(13)4-6-14(3)9-15(11,17)7-5-12(14)16/h10-11,17H,4-9H2,1-3H3
• InChI Key: IENXBWLABXSOLK-UHFFFAOYSA-N
• Popularity: 0 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: 2.50
• Atomic LogP (AlogP): 2.93
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• Caryolane-1-ol-9-one
• 1-Hydroxy-4,4,8-trimethyltricyclo[6.3.1.0~2,5~]dodecan-9-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9966	99.66%
Caco-2	+	0.8450	84.50%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6960	69.60%
OATP2B1 inhibitior	-	0.8409	84.09%
OATP1B1 inhibitior	+	0.9269	92.69%
OATP1B3 inhibitior	+	0.9771	97.71%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.7355	73.55%
P-glycoprotein inhibitior	-	0.9284	92.84%
P-glycoprotein substrate	-	0.9431	94.31%
CYP3A4 substrate	+	0.5962	59.62%
CYP2C9 substrate	-	0.8145	81.45%
CYP2D6 substrate	-	0.8081	80.81%
CYP3A4 inhibition	-	0.8095	80.95%
CYP2C9 inhibition	-	0.7158	71.58%
CYP2C19 inhibition	-	0.8348	83.48%
CYP2D6 inhibition	-	0.9540	95.40%
CYP1A2 inhibition	-	0.5834	58.34%
CYP2C8 inhibition	-	0.8957	89.57%
CYP inhibitory promiscuity	-	0.9783	97.83%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6431	64.31%
Eye corrosion	-	0.9572	95.72%
Eye irritation	+	0.6777	67.77%
Skin irritation	+	0.6914	69.14%
Skin corrosion	-	0.9138	91.38%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7138	71.38%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5118	51.18%
skin sensitisation	+	0.6003	60.03%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.5913	59.13%
Acute Oral Toxicity (c)	III	0.7724	77.24%
Estrogen receptor binding	-	0.5614	56.14%
Androgen receptor binding	+	0.6512	65.12%
Thyroid receptor binding	-	0.6468	64.68%
Glucocorticoid receptor binding	+	0.5592	55.92%
Aromatase binding	+	0.5673	56.73%
PPAR gamma	-	0.7444	74.44%
Honey bee toxicity	-	0.9433	94.33%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9241	92.41%

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	96.80%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.13%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.46%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.83%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.10%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.40%	96.38%
CHEMBL1937	Q92769	Histone deacetylase 2	85.20%	94.75%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.06%	82.69%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.04%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.49%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.36%	99.23%
CHEMBL1871	P10275	Androgen Receptor	80.63%	96.43%

Plants that contains it

• Sindora sumatrana

Cross-Links

• PubChem: 495837
• LOTUS: LTS0269548
• wikiData: Q105111883