[2-(Hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol

Details

• Internal ID: 0c024208-cdb9-4a82-bed5-1aa8ddedbc6b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols
• IUPAC Name: [2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
• SMILES (Canonical): CC1(CCCC2(C1CC=C(C2CO)CO)C)C
• SMILES (Isomeric): CC1(CCCC2(C1CC=C(C2CO)CO)C)C
• InChI: InChI=1S/C15H26O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,12-13,16-17H,4,6-10H2,1-3H3
• InChI Key: KUTDAKOPPDXZDV-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.75
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• SCHEMBL4105486
• AKOS040738806
• NCGC00381456-01
• [2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9857	98.57%
Caco-2	+	0.8225	82.25%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Lysosomes	0.6189	61.89%
OATP2B1 inhibitior	-	0.8483	84.83%
OATP1B1 inhibitior	+	0.8488	84.88%
OATP1B3 inhibitior	+	0.7995	79.95%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5843	58.43%
BSEP inhibitior	-	0.8132	81.32%
P-glycoprotein inhibitior	-	0.9455	94.55%
P-glycoprotein substrate	-	0.9205	92.05%
CYP3A4 substrate	-	0.5088	50.88%
CYP2C9 substrate	-	0.7664	76.64%
CYP2D6 substrate	-	0.7388	73.88%
CYP3A4 inhibition	-	0.8304	83.04%
CYP2C9 inhibition	-	0.7951	79.51%
CYP2C19 inhibition	-	0.6918	69.18%
CYP2D6 inhibition	-	0.8948	89.48%
CYP1A2 inhibition	-	0.8543	85.43%
CYP2C8 inhibition	-	0.8163	81.63%
CYP inhibitory promiscuity	-	0.5075	50.75%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6423	64.23%
Eye corrosion	-	0.9673	96.73%
Eye irritation	-	0.6043	60.43%
Skin irritation	-	0.7367	73.67%
Skin corrosion	-	0.9676	96.76%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4918	49.18%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5476	54.76%
skin sensitisation	+	0.5924	59.24%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.5537	55.37%
Acute Oral Toxicity (c)	III	0.6471	64.71%
Estrogen receptor binding	-	0.7414	74.14%
Androgen receptor binding	-	0.5379	53.79%
Thyroid receptor binding	-	0.5311	53.11%
Glucocorticoid receptor binding	-	0.6378	63.78%
Aromatase binding	-	0.7255	72.55%
PPAR gamma	-	0.7751	77.51%
Honey bee toxicity	-	0.9252	92.52%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9915	99.15%

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	97.87%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.61%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.07%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.94%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.49%	94.45%
CHEMBL2581	P07339	Cathepsin D	84.09%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.89%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.86%	82.69%
CHEMBL1937	Q92769	Histone deacetylase 2	80.64%	94.75%
CHEMBL2996	Q05655	Protein kinase C delta	80.31%	97.79%

Plants that contains it

• Persicaria hydropiper

Cross-Links

• PubChem: 13892459
• LOTUS: LTS0017087
• wikiData: Q105146352