(2R)-1-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-2-methylbut-3-en-2-ol

Details

• Internal ID: 9e1474a2-813b-4d38-97b8-04924ea80e84
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (2R)-1-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-2-methylbut-3-en-2-ol
• SMILES (Canonical): CC1(CCCC2(C1CC=C(C2CC(C)(C=C)O)CO)C)C
• SMILES (Isomeric): CC1(CCCC2(C1CC=C(C2C[C@](C)(C=C)O)CO)C)C
• InChI: InChI=1S/C19H32O2/c1-6-18(4,21)12-15-14(13-20)8-9-16-17(2,3)10-7-11-19(15,16)5/h6,8,15-16,20-21H,1,7,9-13H2,2-5H3/t15?,16?,18-,19?/m0/s1
• InChI Key: YJLWCUHAERZZBY-VCCMTOOWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₂O₂
• Molecular Weight: 292.50 g/mol
• Exact Mass: 292.240230259 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.08
• 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	+	0.9919	99.19%
Caco-2	+	0.7686	76.86%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.5840	58.40%
OATP2B1 inhibitior	-	0.8554	85.54%
OATP1B1 inhibitior	+	0.8277	82.77%
OATP1B3 inhibitior	+	0.9319	93.19%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6343	63.43%
BSEP inhibitior	-	0.8754	87.54%
P-glycoprotein inhibitior	-	0.8922	89.22%
P-glycoprotein substrate	-	0.8878	88.78%
CYP3A4 substrate	+	0.5648	56.48%
CYP2C9 substrate	-	0.5471	54.71%
CYP2D6 substrate	-	0.7775	77.75%
CYP3A4 inhibition	-	0.6516	65.16%
CYP2C9 inhibition	-	0.8533	85.33%
CYP2C19 inhibition	-	0.7867	78.67%
CYP2D6 inhibition	-	0.9089	90.89%
CYP1A2 inhibition	-	0.8332	83.32%
CYP2C8 inhibition	-	0.5638	56.38%
CYP inhibitory promiscuity	-	0.5435	54.35%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6980	69.80%
Eye corrosion	-	0.9805	98.05%
Eye irritation	-	0.7401	74.01%
Skin irritation	-	0.6515	65.15%
Skin corrosion	-	0.9681	96.81%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7959	79.59%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5476	54.76%
skin sensitisation	+	0.5538	55.38%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.7145	71.45%
Acute Oral Toxicity (c)	III	0.8575	85.75%
Estrogen receptor binding	+	0.5989	59.89%
Androgen receptor binding	-	0.5197	51.97%
Thyroid receptor binding	+	0.6041	60.41%
Glucocorticoid receptor binding	-	0.4696	46.96%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.6776	67.76%
Honey bee toxicity	-	0.8216	82.16%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9807	98.07%

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	98.29%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.16%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.14%	94.62%
CHEMBL2581	P07339	Cathepsin D	88.27%	98.95%
CHEMBL233	P35372	Mu opioid receptor	87.08%	97.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.00%	96.09%
CHEMBL1977	P11473	Vitamin D receptor	85.98%	99.43%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.99%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.62%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	82.31%	94.73%
CHEMBL5028	O14672	ADAM10	82.13%	97.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.98%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.18%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.05%	100.00%

Plants that contains it

• Carthamus tinctorius
• Sagittaria sagittifolia

Cross-Links

• PubChem: 5321053
• NPASS: NPC108691