(+)-alpha-Ambrinol

Details

• Internal ID: 19574b9b-8799-4518-ae9d-76dc761ac8df
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (2R,4aR)-2,5,5-trimethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-ol
• SMILES (Canonical): CC1(CCC=C2C1CCC(C2)(C)O)C
• SMILES (Isomeric): C[C@]1(CC[C@H]2C(=CCCC2(C)C)C1)O
• InChI: InChI=1S/C13H22O/c1-12(2)7-4-5-10-9-13(3,14)8-6-11(10)12/h5,11,14H,4,6-9H2,1-3H3/t11-,13+/m0/s1
• InChI Key: GPVOTKFXWGURGP-WCQYABFASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₂O
• Molecular Weight: 194.31 g/mol
• Exact Mass: 194.167065321 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.28
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• cis- .alpha.-Ambrinol
• GPVOTKFXWGURGP-WCQYABFASA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9010	90.10%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4790	47.90%
OATP2B1 inhibitior	-	0.8448	84.48%
OATP1B1 inhibitior	+	0.9348	93.48%
OATP1B3 inhibitior	+	0.9721	97.21%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.8575	85.75%
P-glycoprotein inhibitior	-	0.9786	97.86%
P-glycoprotein substrate	-	0.9108	91.08%
CYP3A4 substrate	-	0.5671	56.71%
CYP2C9 substrate	-	0.5471	54.71%
CYP2D6 substrate	-	0.7666	76.66%
CYP3A4 inhibition	-	0.8725	87.25%
CYP2C9 inhibition	-	0.7978	79.78%
CYP2C19 inhibition	-	0.7999	79.99%
CYP2D6 inhibition	-	0.9302	93.02%
CYP1A2 inhibition	-	0.8900	89.00%
CYP2C8 inhibition	-	0.8277	82.77%
CYP inhibitory promiscuity	-	0.8734	87.34%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5635	56.35%
Eye corrosion	-	0.9786	97.86%
Eye irritation	+	0.8025	80.25%
Skin irritation	+	0.5935	59.35%
Skin corrosion	-	0.9562	95.62%
Ames mutagenesis	-	0.8470	84.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5510	55.10%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.5825	58.25%
skin sensitisation	+	0.7156	71.56%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.6132	61.32%
Acute Oral Toxicity (c)	III	0.7153	71.53%
Estrogen receptor binding	-	0.9041	90.41%
Androgen receptor binding	-	0.7459	74.59%
Thyroid receptor binding	-	0.6707	67.07%
Glucocorticoid receptor binding	-	0.6979	69.79%
Aromatase binding	-	0.8814	88.14%
PPAR gamma	-	0.8687	86.87%
Honey bee toxicity	-	0.9687	96.87%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6432	64.32%
Fish aquatic toxicity	+	0.9735	97.35%

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	96.26%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.81%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.48%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.32%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.03%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.24%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.83%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.84%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.48%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	80.64%	90.17%

Plants that contains it

• Inula helenium

Cross-Links

• PubChem: 11593597
• NPASS: NPC240993