Acremine R

Details

• Internal ID: eb6d0cc5-fd5c-41f4-835c-417bb9d024ca
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: (3R)-2,2,7-trimethyl-3,4-dihydrochromene-3,6-diol
• InChI: InChI=1S/C12H16O3/c1-7-4-10-8(5-9(7)13)6-11(14)12(2,3)15-10/h4-5,11,13-14H,6H2,1-3H3/t11-/m1/s1
• InChI Key: XTOWVQLHFKLDOP-LLVKDONJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₃
• Molecular Weight: 208.25 g/mol
• Exact Mass: 208.109944368 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.78
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9898	98.98%
Caco-2	+	0.6999	69.99%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6424	64.24%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.8912	89.12%
OATP1B3 inhibitior	+	0.9783	97.83%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8810	88.10%
P-glycoprotein inhibitior	-	0.9757	97.57%
P-glycoprotein substrate	-	0.8736	87.36%
CYP3A4 substrate	-	0.5198	51.98%
CYP2C9 substrate	-	0.7484	74.84%
CYP2D6 substrate	+	0.5124	51.24%
CYP3A4 inhibition	-	0.9504	95.04%
CYP2C9 inhibition	-	0.8196	81.96%
CYP2C19 inhibition	-	0.7265	72.65%
CYP2D6 inhibition	-	0.8047	80.47%
CYP1A2 inhibition	+	0.5889	58.89%
CYP2C8 inhibition	-	0.8034	80.34%
CYP inhibitory promiscuity	-	0.7154	71.54%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5988	59.88%
Eye corrosion	-	0.9861	98.61%
Eye irritation	-	0.5390	53.90%
Skin irritation	-	0.5925	59.25%
Skin corrosion	-	0.8483	84.83%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5758	57.58%
Micronuclear	-	0.6182	61.82%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.6808	68.08%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.6048	60.48%
Acute Oral Toxicity (c)	III	0.7593	75.93%
Estrogen receptor binding	-	0.7408	74.08%
Androgen receptor binding	-	0.7418	74.18%
Thyroid receptor binding	-	0.5957	59.57%
Glucocorticoid receptor binding	-	0.6095	60.95%
Aromatase binding	-	0.7634	76.34%
PPAR gamma	+	0.5442	54.42%
Honey bee toxicity	-	0.9366	93.66%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.7760	77.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.66%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.98%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.17%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.51%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.19%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.73%	92.94%
CHEMBL3401	O75469	Pregnane X receptor	84.80%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.79%	100.00%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	84.17%	91.79%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.19%	93.99%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.83%	93.40%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.41%	90.24%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.20%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.32%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.22%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.18%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72191331
• LOTUS: LTS0064537
• wikiData: Q77566477