(1R,2R,4aS,8aS)-1-[(3R)-5-hydroxy-3-methylpent-1-en-3-yl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

Details

• Internal ID: d355b603-4d9a-423c-8c6d-3fc50c1d4273
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1R,2R,4aS,8aS)-1-[(3R)-5-hydroxy-3-methylpent-1-en-3-yl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
• InChI: InChI=1S/C20H36O2/c1-7-18(4,13-14-21)16-19(5)11-8-10-17(2,3)15(19)9-12-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1
• InChI Key: OYXOORHSNLBNGT-HHUCQEJWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₆O₂
• Molecular Weight: 308.50 g/mol
• Exact Mass: 308.271530387 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 4.55
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9953	99.53%
Caco-2	+	0.6777	67.77%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5555	55.55%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.8780	87.80%
OATP1B3 inhibitior	+	0.9290	92.90%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6635	66.35%
BSEP inhibitior	-	0.7682	76.82%
P-glycoprotein inhibitior	-	0.8842	88.42%
P-glycoprotein substrate	-	0.8799	87.99%
CYP3A4 substrate	+	0.5938	59.38%
CYP2C9 substrate	-	0.5471	54.71%
CYP2D6 substrate	-	0.7775	77.75%
CYP3A4 inhibition	-	0.7341	73.41%
CYP2C9 inhibition	-	0.8639	86.39%
CYP2C19 inhibition	-	0.7188	71.88%
CYP2D6 inhibition	-	0.9406	94.06%
CYP1A2 inhibition	-	0.7002	70.02%
CYP2C8 inhibition	-	0.6206	62.06%
CYP inhibitory promiscuity	-	0.7973	79.73%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.7333	73.33%
Eye corrosion	-	0.9801	98.01%
Eye irritation	-	0.6893	68.93%
Skin irritation	-	0.6855	68.55%
Skin corrosion	-	0.9616	96.16%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4826	48.26%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.5702	57.02%
skin sensitisation	-	0.5718	57.18%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.6176	61.76%
Acute Oral Toxicity (c)	III	0.8516	85.16%
Estrogen receptor binding	+	0.5976	59.76%
Androgen receptor binding	-	0.6211	62.11%
Thyroid receptor binding	+	0.5377	53.77%
Glucocorticoid receptor binding	+	0.6816	68.16%
Aromatase binding	-	0.5687	56.87%
PPAR gamma	-	0.6852	68.52%
Honey bee toxicity	-	0.8099	80.99%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9760	97.60%

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	99.51%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.90%	96.09%
CHEMBL3524	P56524	Histone deacetylase 4	89.92%	92.97%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	89.86%	91.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.70%	97.09%
CHEMBL233	P35372	Mu opioid receptor	89.30%	97.93%
CHEMBL1937	Q92769	Histone deacetylase 2	88.90%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.83%	91.11%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	88.79%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	88.35%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.26%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.53%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.39%	95.50%
CHEMBL206	P03372	Estrogen receptor alpha	87.04%	97.64%
CHEMBL237	P41145	Kappa opioid receptor	86.68%	98.10%
CHEMBL1977	P11473	Vitamin D receptor	85.55%	99.43%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	83.50%	97.47%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.16%	96.61%
CHEMBL2581	P07339	Cathepsin D	83.02%	98.95%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.96%	92.88%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.72%	82.69%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.58%	100.00%
CHEMBL1902	P62942	FK506-binding protein 1A	82.33%	97.05%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.83%	91.07%
CHEMBL3012	Q13946	Phosphodiesterase 7A	80.56%	99.29%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.41%	100.00%

Plants that contains it

• Salvia candidissima

Cross-Links

• PubChem: 162935254
• LOTUS: LTS0014148
• wikiData: Q105203600