(2S)-2-[2-[(1S,2S,8aR)-5,5-bis(hydroxymethyl)-2,8a-dimethyl-1,2,3,6,7,8-hexahydronaphthalen-1-yl]ethyl]butane-1,4-diol

Details

• Internal ID: 50ac0f74-5bf6-4661-ba6b-7fd141f292ed
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (2S)-2-[2-[(1S,2S,8aR)-5,5-bis(hydroxymethyl)-2,8a-dimethyl-1,2,3,6,7,8-hexahydronaphthalen-1-yl]ethyl]butane-1,4-diol
• InChI: InChI=1S/C20H36O4/c1-15-4-7-18-19(2,9-3-10-20(18,13-23)14-24)17(15)6-5-16(12-22)8-11-21/h7,15-17,21-24H,3-6,8-14H2,1-2H3/t15-,16-,17-,19+/m0/s1
• InChI Key: JOPGEKPCAZMMKU-LSTDLKDCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₆O₄
• Molecular Weight: 340.50 g/mol
• Exact Mass: 340.26135963 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.50
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9556	95.56%
Caco-2	+	0.6604	66.04%
Blood Brain Barrier	+	0.5996	59.96%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Lysosomes	0.5429	54.29%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.9074	90.74%
OATP1B3 inhibitior	+	0.8819	88.19%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5677	56.77%
BSEP inhibitior	-	0.4745	47.45%
P-glycoprotein inhibitior	-	0.8250	82.50%
P-glycoprotein substrate	-	0.5980	59.80%
CYP3A4 substrate	+	0.5786	57.86%
CYP2C9 substrate	-	0.7664	76.64%
CYP2D6 substrate	-	0.7388	73.88%
CYP3A4 inhibition	-	0.8219	82.19%
CYP2C9 inhibition	-	0.8650	86.50%
CYP2C19 inhibition	-	0.8376	83.76%
CYP2D6 inhibition	-	0.9012	90.12%
CYP1A2 inhibition	-	0.8469	84.69%
CYP2C8 inhibition	-	0.7221	72.21%
CYP inhibitory promiscuity	-	0.8270	82.70%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6653	66.53%
Eye corrosion	-	0.9839	98.39%
Eye irritation	-	0.8442	84.42%
Skin irritation	-	0.7668	76.68%
Skin corrosion	-	0.9667	96.67%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4550	45.50%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5824	58.24%
skin sensitisation	-	0.7862	78.62%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.7697	76.97%
Acute Oral Toxicity (c)	III	0.6823	68.23%
Estrogen receptor binding	+	0.6920	69.20%
Androgen receptor binding	+	0.5861	58.61%
Thyroid receptor binding	+	0.6847	68.47%
Glucocorticoid receptor binding	+	0.6527	65.27%
Aromatase binding	+	0.7161	71.61%
PPAR gamma	-	0.6080	60.80%
Honey bee toxicity	-	0.7959	79.59%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9801	98.01%

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	97.01%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.81%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	89.52%	83.82%
CHEMBL2581	P07339	Cathepsin D	88.71%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.74%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.38%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.94%	95.89%
CHEMBL5555	O00767	Acyl-CoA desaturase	82.12%	97.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.85%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.66%	82.69%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.91%	92.88%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.72%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.61%	100.00%

Plants that contains it

• Baccharis gaudichaudiana

Cross-Links

• PubChem: 53966491
• LOTUS: LTS0211833
• wikiData: Q105132453