6-(Hydroxymethyl)-2,2,8-trimethyltricyclo[5.3.1.03,8]undecane-3,4-diol

Details

• Internal ID: 8059c32f-8526-4a88-8587-ee420ad6b1a1
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 6-(hydroxymethyl)-2,2,8-trimethyltricyclo[5.3.1.03,8]undecane-3,4-diol
• SMILES (Canonical): CC1(C2CCC3(C1(C(CC(C3C2)CO)O)O)C)C
• SMILES (Isomeric): CC1(C2CCC3(C1(C(CC(C3C2)CO)O)O)C)C
• InChI: InChI=1S/C15H26O3/c1-13(2)10-4-5-14(3)11(7-10)9(8-16)6-12(17)15(13,14)18/h9-12,16-18H,4-8H2,1-3H3
• InChI Key: FGEXETWSWXPAIN-UHFFFAOYSA-N
• Popularity: 0 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: 1.90
• Atomic LogP (AlogP): 1.55
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9874	98.74%
Caco-2	-	0.5253	52.53%
Blood Brain Barrier	+	0.6635	66.35%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7428	74.28%
OATP2B1 inhibitior	-	0.8515	85.15%
OATP1B1 inhibitior	+	0.9276	92.76%
OATP1B3 inhibitior	+	0.9277	92.77%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7583	75.83%
BSEP inhibitior	-	0.8382	83.82%
P-glycoprotein inhibitior	-	0.9496	94.96%
P-glycoprotein substrate	-	0.7909	79.09%
CYP3A4 substrate	+	0.6058	60.58%
CYP2C9 substrate	-	0.5969	59.69%
CYP2D6 substrate	-	0.7686	76.86%
CYP3A4 inhibition	-	0.7785	77.85%
CYP2C9 inhibition	-	0.8066	80.66%
CYP2C19 inhibition	-	0.8771	87.71%
CYP2D6 inhibition	-	0.9675	96.75%
CYP1A2 inhibition	-	0.7482	74.82%
CYP2C8 inhibition	-	0.7874	78.74%
CYP inhibitory promiscuity	-	0.9438	94.38%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.7559	75.59%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.8094	80.94%
Skin irritation	-	0.6791	67.91%
Skin corrosion	-	0.9657	96.57%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6721	67.21%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.5033	50.33%
skin sensitisation	-	0.7140	71.40%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.5941	59.41%
Acute Oral Toxicity (c)	III	0.6889	68.89%
Estrogen receptor binding	-	0.5947	59.47%
Androgen receptor binding	+	0.6619	66.19%
Thyroid receptor binding	-	0.5626	56.26%
Glucocorticoid receptor binding	-	0.5994	59.94%
Aromatase binding	-	0.5455	54.55%
PPAR gamma	-	0.7169	71.69%
Honey bee toxicity	-	0.9036	90.36%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9091	90.91%

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	96.61%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.51%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	94.75%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.35%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.53%	96.61%
CHEMBL2996	Q05655	Protein kinase C delta	89.74%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.61%	100.00%
CHEMBL206	P03372	Estrogen receptor alpha	86.16%	97.64%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.51%	95.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.63%	82.69%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.08%	92.94%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.36%	91.11%
CHEMBL299	P17252	Protein kinase C alpha	81.37%	98.03%
CHEMBL1871	P10275	Androgen Receptor	81.21%	96.43%
CHEMBL221	P23219	Cyclooxygenase-1	80.76%	90.17%

Plants that contains it

• Pogostemon cablin

Cross-Links

• PubChem: 162921642
• LOTUS: LTS0020847
• wikiData: Q104994862