Hypocoprin C

Details

• Internal ID: 2e1e5cd5-5c07-4ee2-99ad-0d5778dd2c05
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1S,2R,3R,5E,7R,10S)-2,6,9,9-tetramethylbicyclo[8.1.0]undec-5-ene-2,3,7-triol
• InChI: InChI=1S/C15H26O3/c1-9-5-6-13(17)15(4,18)11-7-10(11)14(2,3)8-12(9)16/h5,10-13,16-18H,6-8H2,1-4H3/b9-5+/t10-,11-,12+,13+,15+/m0/s1
• InChI Key: PVBJZOCDVNCPLR-PAPWEDSUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.86
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

• CHEMBL3577053

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9928	99.28%
Caco-2	-	0.5409	54.09%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6433	64.33%
OATP2B1 inhibitior	-	0.8490	84.90%
OATP1B1 inhibitior	+	0.9354	93.54%
OATP1B3 inhibitior	+	0.9712	97.12%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8901	89.01%
P-glycoprotein inhibitior	-	0.9448	94.48%
P-glycoprotein substrate	-	0.8144	81.44%
CYP3A4 substrate	+	0.5453	54.53%
CYP2C9 substrate	-	0.5832	58.32%
CYP2D6 substrate	-	0.7654	76.54%
CYP3A4 inhibition	-	0.7110	71.10%
CYP2C9 inhibition	-	0.8044	80.44%
CYP2C19 inhibition	-	0.6859	68.59%
CYP2D6 inhibition	-	0.9228	92.28%
CYP1A2 inhibition	-	0.8021	80.21%
CYP2C8 inhibition	-	0.8796	87.96%
CYP inhibitory promiscuity	-	0.8981	89.81%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5975	59.75%
Eye corrosion	-	0.9780	97.80%
Eye irritation	-	0.8765	87.65%
Skin irritation	-	0.5513	55.13%
Skin corrosion	-	0.9072	90.72%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6421	64.21%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	+	0.5481	54.81%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.6648	66.48%
Acute Oral Toxicity (c)	III	0.5829	58.29%
Estrogen receptor binding	-	0.5877	58.77%
Androgen receptor binding	-	0.7134	71.34%
Thyroid receptor binding	+	0.6087	60.87%
Glucocorticoid receptor binding	+	0.7270	72.70%
Aromatase binding	-	0.6678	66.78%
PPAR gamma	-	0.7963	79.63%
Honey bee toxicity	-	0.8638	86.38%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9686	96.86%

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	92.21%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.08%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.94%	96.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.10%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.87%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.70%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.07%	97.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.14%	95.56%
CHEMBL1871	P10275	Androgen Receptor	82.33%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.37%	95.89%
CHEMBL4208	P20618	Proteasome component C5	80.07%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122177431
• LOTUS: LTS0024389
• wikiData: Q105301086