CID 139583120

Details

• Internal ID: 9dd8eeb9-d549-41f4-94bc-263233252545
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: 5,6-bis(hydroxymethyl)-1,1,4a-trimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-ol
• InChI: InChI=1S/C15H28O3/c1-14(2)12-5-4-10(8-16)11(9-17)15(12,3)7-6-13(14)18/h10-13,16-18H,4-9H2,1-3H3
• InChI Key: VNAJWWAVDXVRHQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₈O₃
• Molecular Weight: 256.38 g/mol
• Exact Mass: 256.20384475 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.80
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9916	99.16%
Caco-2	+	0.6131	61.31%
Blood Brain Barrier	+	0.6885	68.85%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6624	66.24%
OATP2B1 inhibitior	-	0.8505	85.05%
OATP1B1 inhibitior	+	0.9468	94.68%
OATP1B3 inhibitior	+	0.9295	92.95%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7041	70.41%
BSEP inhibitior	-	0.8471	84.71%
P-glycoprotein inhibitior	-	0.9217	92.17%
P-glycoprotein substrate	-	0.9461	94.61%
CYP3A4 substrate	+	0.5797	57.97%
CYP2C9 substrate	-	0.6248	62.48%
CYP2D6 substrate	-	0.6942	69.42%
CYP3A4 inhibition	-	0.8056	80.56%
CYP2C9 inhibition	-	0.8473	84.73%
CYP2C19 inhibition	-	0.8832	88.32%
CYP2D6 inhibition	-	0.9588	95.88%
CYP1A2 inhibition	-	0.8292	82.92%
CYP2C8 inhibition	-	0.9225	92.25%
CYP inhibitory promiscuity	-	0.9186	91.86%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.7221	72.21%
Eye corrosion	-	0.9838	98.38%
Eye irritation	-	0.7029	70.29%
Skin irritation	-	0.7571	75.71%
Skin corrosion	-	0.9747	97.47%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5863	58.63%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.7125	71.25%
skin sensitisation	-	0.6927	69.27%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.7544	75.44%
Acute Oral Toxicity (c)	III	0.7437	74.37%
Estrogen receptor binding	+	0.6271	62.71%
Androgen receptor binding	+	0.5331	53.31%
Thyroid receptor binding	+	0.5490	54.90%
Glucocorticoid receptor binding	+	0.5666	56.66%
Aromatase binding	-	0.5480	54.80%
PPAR gamma	-	0.7605	76.05%
Honey bee toxicity	-	0.8780	87.80%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9009	90.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	93.81%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.37%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.00%	96.61%
CHEMBL226	P30542	Adenosine A1 receptor	92.96%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.85%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	89.68%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.13%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	86.36%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.89%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.73%	95.50%
CHEMBL2581	P07339	Cathepsin D	83.15%	98.95%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.40%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	81.72%	94.75%
CHEMBL221	P23219	Cyclooxygenase-1	80.88%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.56%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.45%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.15%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583120
• LOTUS: LTS0074211
• wikiData: Q75053041