9-(Hydroxymethyl)-2,6,6-trimethyltricyclo[5.4.0.02,9]undecane-8,11-diol

Details

• Internal ID: a00dae7a-10e0-4999-9495-58ab466084d8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 9-(hydroxymethyl)-2,6,6-trimethyltricyclo[5.4.0.02,9]undecane-8,11-diol
• SMILES (Canonical): CC1(CCCC2(C3C1C(C2(CC3O)CO)O)C)C
• SMILES (Isomeric): CC1(CCCC2(C3C1C(C2(CC3O)CO)O)C)C
• InChI: InChI=1S/C15H26O3/c1-13(2)5-4-6-14(3)10-9(17)7-15(14,8-16)12(18)11(10)13/h9-12,16-18H,4-8H2,1-3H3
• InChI Key: CQDABUCMSTZACG-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: 2.60
• 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	+	0.9835	98.35%
Caco-2	+	0.5498	54.98%
Blood Brain Barrier	+	0.7385	73.85%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Lysosomes	0.5429	54.29%
OATP2B1 inhibitior	-	0.8479	84.79%
OATP1B1 inhibitior	+	0.8492	84.92%
OATP1B3 inhibitior	+	0.9392	93.92%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6900	69.00%
BSEP inhibitior	-	0.9225	92.25%
P-glycoprotein inhibitior	-	0.9485	94.85%
P-glycoprotein substrate	-	0.8686	86.86%
CYP3A4 substrate	+	0.5240	52.40%
CYP2C9 substrate	-	0.6248	62.48%
CYP2D6 substrate	-	0.6942	69.42%
CYP3A4 inhibition	-	0.9202	92.02%
CYP2C9 inhibition	-	0.6464	64.64%
CYP2C19 inhibition	-	0.8725	87.25%
CYP2D6 inhibition	-	0.9572	95.72%
CYP1A2 inhibition	-	0.7290	72.90%
CYP2C8 inhibition	-	0.8735	87.35%
CYP inhibitory promiscuity	-	0.9054	90.54%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6992	69.92%
Eye corrosion	-	0.9851	98.51%
Eye irritation	+	0.6588	65.88%
Skin irritation	-	0.6385	63.85%
Skin corrosion	-	0.9573	95.73%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5257	52.57%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5728	57.28%
skin sensitisation	-	0.7531	75.31%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.6129	61.29%
Acute Oral Toxicity (c)	III	0.6255	62.55%
Estrogen receptor binding	-	0.5196	51.96%
Androgen receptor binding	+	0.5854	58.54%
Thyroid receptor binding	-	0.6012	60.12%
Glucocorticoid receptor binding	-	0.5520	55.20%
Aromatase binding	-	0.5497	54.97%
PPAR gamma	-	0.7892	78.92%
Honey bee toxicity	-	0.9251	92.51%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.8432	84.32%

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	96.60%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.98%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.79%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.63%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	85.87%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.77%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.63%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.10%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.07%	85.14%
CHEMBL2581	P07339	Cathepsin D	80.87%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.86%	82.69%
CHEMBL1937	Q92769	Histone deacetylase 2	80.66%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162973711
• LOTUS: LTS0174266
• wikiData: Q103817940