O-Methylalbrassitriol

Details

• Internal ID: 2104e96c-7454-4cbf-a28a-43d255abeb7c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1R,4S,4aS,8aS)-1-(hydroxymethyl)-4-methoxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol
• InChI: InChI=1S/C16H28O3/c1-11-9-12(19-5)13-14(2,3)7-6-8-15(13,4)16(11,18)10-17/h9,12-13,17-18H,6-8,10H2,1-5H3/t12-,13-,15-,16+/m0/s1
• InChI Key: AZUJYVZGKJZCIK-DARAHFNDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₈O₃
• Molecular Weight: 268.39 g/mol
• Exact Mass: 268.20384475 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.52
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9884	98.84%
Caco-2	+	0.7582	75.82%
Blood Brain Barrier	+	0.7385	73.85%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7872	78.72%
OATP2B1 inhibitior	-	0.8512	85.12%
OATP1B1 inhibitior	+	0.8622	86.22%
OATP1B3 inhibitior	+	0.9390	93.90%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6833	68.33%
BSEP inhibitior	-	0.8684	86.84%
P-glycoprotein inhibitior	-	0.9313	93.13%
P-glycoprotein substrate	-	0.9259	92.59%
CYP3A4 substrate	+	0.5862	58.62%
CYP2C9 substrate	-	0.5701	57.01%
CYP2D6 substrate	-	0.7946	79.46%
CYP3A4 inhibition	-	0.6848	68.48%
CYP2C9 inhibition	-	0.7054	70.54%
CYP2C19 inhibition	-	0.7756	77.56%
CYP2D6 inhibition	-	0.9294	92.94%
CYP1A2 inhibition	-	0.8097	80.97%
CYP2C8 inhibition	-	0.8064	80.64%
CYP inhibitory promiscuity	-	0.8689	86.89%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7187	71.87%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.7579	75.79%
Skin irritation	-	0.6854	68.54%
Skin corrosion	-	0.9643	96.43%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4661	46.61%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5302	53.02%
skin sensitisation	-	0.7364	73.64%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.6884	68.84%
Acute Oral Toxicity (c)	III	0.6368	63.68%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	+	0.5395	53.95%
Thyroid receptor binding	+	0.5443	54.43%
Glucocorticoid receptor binding	-	0.5945	59.45%
Aromatase binding	-	0.4889	48.89%
PPAR gamma	-	0.7459	74.59%
Honey bee toxicity	-	0.9028	90.28%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9440	94.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.08%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.38%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.72%	97.25%
CHEMBL1871	P10275	Androgen Receptor	86.95%	96.43%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.76%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.57%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.48%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.07%	93.99%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.31%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	81.10%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.81%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53248404
• LOTUS: LTS0045256
• wikiData: Q77562772