Acremine N

Details

• Internal ID: d977c848-4244-4123-adcd-f95127720098
• Taxonomy: Organoheterocyclic compounds > Coumarans
• IUPAC Name: (2S)-2-(2-hydroxypropan-2-yl)-6-methyl-2,3-dihydro-1-benzofuran-5-ol
• InChI: InChI=1S/C12H16O3/c1-7-4-10-8(5-9(7)13)6-11(15-10)12(2,3)14/h4-5,11,13-14H,6H2,1-3H3/t11-/m0/s1
• InChI Key: QIFZQSKMBSFFET-NSHDSACASA-N
• Popularity: 0 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: 1

Synonyms

• RefChem:109338
• (2S)-2-(2-hydroxypropan-2-yl)-6-methyl-2,3-dihydro-1-benzofuran-5-ol
• CHEBI:209621
• (2S)-2-(2-hydroxypropan-2-yl)-6-methyl-2,3-dihydro-1-benzouran-5-ol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9937	99.37%
Caco-2	+	0.6020	60.20%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7691	76.91%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.9353	93.53%
OATP1B3 inhibitior	+	0.9496	94.96%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9522	95.22%
P-glycoprotein inhibitior	-	0.9575	95.75%
P-glycoprotein substrate	-	0.9202	92.02%
CYP3A4 substrate	-	0.5650	56.50%
CYP2C9 substrate	-	0.5914	59.14%
CYP2D6 substrate	+	0.4738	47.38%
CYP3A4 inhibition	-	0.9104	91.04%
CYP2C9 inhibition	-	0.7787	77.87%
CYP2C19 inhibition	-	0.6846	68.46%
CYP2D6 inhibition	-	0.8812	88.12%
CYP1A2 inhibition	+	0.6799	67.99%
CYP2C8 inhibition	-	0.8245	82.45%
CYP inhibitory promiscuity	+	0.5250	52.50%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.4675	46.75%
Eye corrosion	-	0.9731	97.31%
Eye irritation	+	0.7580	75.80%
Skin irritation	-	0.5620	56.20%
Skin corrosion	-	0.7180	71.80%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5461	54.61%
Micronuclear	-	0.5882	58.82%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.6260	62.60%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.8159	81.59%
Acute Oral Toxicity (c)	III	0.7226	72.26%
Estrogen receptor binding	-	0.6718	67.18%
Androgen receptor binding	-	0.7733	77.33%
Thyroid receptor binding	-	0.6004	60.04%
Glucocorticoid receptor binding	-	0.7689	76.89%
Aromatase binding	-	0.7956	79.56%
PPAR gamma	+	0.7812	78.12%
Honey bee toxicity	-	0.9573	95.73%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.8793	87.93%

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	97.79%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	93.20%	94.73%
CHEMBL5145	P15056	Serine/threonine-protein kinase B-raf	88.06%	97.90%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.58%	95.56%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	86.30%	90.93%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.08%	93.40%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.14%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.89%	86.33%
CHEMBL217	P14416	Dopamine D2 receptor	83.64%	95.62%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.39%	93.99%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.71%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.16%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.78%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.97%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.54%	89.00%
CHEMBL2581	P07339	Cathepsin D	80.34%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25214164
• LOTUS: LTS0033505
• wikiData: Q105221366