(1S,5R,9R)-5-hydroxy-10,10-dimethyl-6-methylidenebicyclo[7.2.0]undecan-2-one

Details

• Internal ID: 3980415c-3ef1-44c8-85c0-7badc71a3849
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: (1S,5R,9R)-5-hydroxy-10,10-dimethyl-6-methylidenebicyclo[7.2.0]undecan-2-one
• InChI: InChI=1S/C14H22O2/c1-9-4-5-11-10(8-14(11,2)3)13(16)7-6-12(9)15/h10-12,15H,1,4-8H2,2-3H3/t10-,11+,12+/m0/s1
• InChI Key: BSFUDCIRZBAPDS-QJPTWQEYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₂
• Molecular Weight: 222.32 g/mol
• Exact Mass: 222.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.71
• 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	+	0.9966	99.66%
Caco-2	+	0.8219	82.19%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6791	67.91%
OATP2B1 inhibitior	-	0.8408	84.08%
OATP1B1 inhibitior	+	0.9261	92.61%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	-	0.9117	91.17%
P-glycoprotein inhibitior	-	0.8976	89.76%
P-glycoprotein substrate	-	0.9238	92.38%
CYP3A4 substrate	+	0.5868	58.68%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7781	77.81%
CYP3A4 inhibition	-	0.6680	66.80%
CYP2C9 inhibition	-	0.8542	85.42%
CYP2C19 inhibition	-	0.6970	69.70%
CYP2D6 inhibition	-	0.9335	93.35%
CYP1A2 inhibition	-	0.7231	72.31%
CYP2C8 inhibition	-	0.9080	90.80%
CYP inhibitory promiscuity	-	0.9376	93.76%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5371	53.71%
Eye corrosion	-	0.9705	97.05%
Eye irritation	+	0.6037	60.37%
Skin irritation	+	0.6058	60.58%
Skin corrosion	-	0.9450	94.50%
Ames mutagenesis	-	0.8028	80.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.6673	66.73%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5658	56.58%
skin sensitisation	+	0.6551	65.51%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6863	68.63%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.6835	68.35%
Acute Oral Toxicity (c)	III	0.7674	76.74%
Estrogen receptor binding	-	0.6838	68.38%
Androgen receptor binding	-	0.6439	64.39%
Thyroid receptor binding	-	0.7395	73.95%
Glucocorticoid receptor binding	+	0.5602	56.02%
Aromatase binding	-	0.7060	70.60%
PPAR gamma	-	0.6906	69.06%
Honey bee toxicity	-	0.8857	88.57%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9789	97.89%

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	93.55%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.41%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.29%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.47%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.68%	97.09%
CHEMBL1871	P10275	Androgen Receptor	87.95%	96.43%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.35%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.82%	94.45%
CHEMBL2581	P07339	Cathepsin D	85.09%	98.95%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.30%	93.03%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.07%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.44%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.06%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.42%	92.94%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.05%	85.14%

Plants that contains it

• Sindora sumatrana

Cross-Links

• PubChem: 1493937
• LOTUS: LTS0170356
• wikiData: Q104945236