Acremine C

Details

• Internal ID: 1585b8de-99db-4c8f-8737-d0163077f236
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 2,2,7-trimethylchromen-6-ol
• SMILES (Canonical): CC1=CC2=C(C=CC(O2)(C)C)C=C1O
• SMILES (Isomeric): CC1=CC2=C(C=CC(O2)(C)C)C=C1O
• InChI: InChI=1S/C12H14O2/c1-8-6-11-9(7-10(8)13)4-5-12(2,3)14-11/h4-7,13H,1-3H3
• InChI Key: RIIOGEMWMHCDHO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₂
• Molecular Weight: 190.24 g/mol
• Exact Mass: 190.099379685 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.88
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	+	0.8125	81.25%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6781	67.81%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9358	93.58%
OATP1B3 inhibitior	+	0.9846	98.46%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7198	71.98%
P-glycoprotein inhibitior	-	0.9748	97.48%
P-glycoprotein substrate	-	0.9100	91.00%
CYP3A4 substrate	-	0.5662	56.62%
CYP2C9 substrate	+	0.6108	61.08%
CYP2D6 substrate	-	0.6889	68.89%
CYP3A4 inhibition	-	0.7733	77.33%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	+	0.6794	67.94%
CYP2D6 inhibition	-	0.8447	84.47%
CYP1A2 inhibition	+	0.8702	87.02%
CYP2C8 inhibition	-	0.6716	67.16%
CYP inhibitory promiscuity	+	0.6561	65.61%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9313	93.13%
Carcinogenicity (trinary)	Non-required	0.5806	58.06%
Eye corrosion	-	0.9457	94.57%
Eye irritation	+	0.8729	87.29%
Skin irritation	-	0.5579	55.79%
Skin corrosion	-	0.8227	82.27%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7236	72.36%
Micronuclear	-	0.6341	63.41%
Hepatotoxicity	-	0.6311	63.11%
skin sensitisation	+	0.5985	59.85%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.5640	56.40%
Acute Oral Toxicity (c)	III	0.6932	69.32%
Estrogen receptor binding	+	0.5826	58.26%
Androgen receptor binding	-	0.8009	80.09%
Thyroid receptor binding	-	0.5595	55.95%
Glucocorticoid receptor binding	-	0.7002	70.02%
Aromatase binding	-	0.6461	64.61%
PPAR gamma	+	0.5821	58.21%
Honey bee toxicity	-	0.9743	97.43%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9141	91.41%

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	97.37%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	87.54%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.36%	89.00%
CHEMBL4208	P20618	Proteasome component C5	86.42%	90.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.98%	93.65%
CHEMBL1951	P21397	Monoamine oxidase A	83.35%	91.49%
CHEMBL2581	P07339	Cathepsin D	82.59%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.53%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.82%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11469551
• LOTUS: LTS0014730
• wikiData: Q77572119