Acremine T

Details

• Internal ID: 78031ee8-541c-44fb-9cd2-38dfeb6f970b
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 4-(hydroxymethyl)-2-methyl-1-benzofuran-6-ol
• InChI: InChI=1S/C10H10O3/c1-6-2-9-7(5-11)3-8(12)4-10(9)13-6/h2-4,11-12H,5H2,1H3
• InChI Key: LSVKXYMPPYKGAB-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀O₃
• Molecular Weight: 178.18 g/mol
• Exact Mass: 178.062994177 g/mol
• Topological Polar Surface Area (TPSA): 53.60 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.94
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• BRD-K73606178-001-01-5

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9889	98.89%
Caco-2	+	0.6510	65.10%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5755	57.55%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8804	88.04%
OATP1B3 inhibitior	+	0.9677	96.77%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8940	89.40%
P-glycoprotein inhibitior	-	0.9592	95.92%
P-glycoprotein substrate	-	0.9069	90.69%
CYP3A4 substrate	-	0.5845	58.45%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.7038	70.38%
CYP3A4 inhibition	-	0.8750	87.50%
CYP2C9 inhibition	-	0.7003	70.03%
CYP2C19 inhibition	-	0.5661	56.61%
CYP2D6 inhibition	-	0.9133	91.33%
CYP1A2 inhibition	+	0.7698	76.98%
CYP2C8 inhibition	-	0.7066	70.66%
CYP inhibitory promiscuity	+	0.6536	65.36%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8908	89.08%
Carcinogenicity (trinary)	Non-required	0.4206	42.06%
Eye corrosion	-	0.9619	96.19%
Eye irritation	+	0.9747	97.47%
Skin irritation	-	0.5762	57.62%
Skin corrosion	-	0.9313	93.13%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6095	60.95%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	-	0.5074	50.74%
skin sensitisation	-	0.7513	75.13%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.5275	52.75%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7780	77.80%
Acute Oral Toxicity (c)	III	0.6618	66.18%
Estrogen receptor binding	-	0.5671	56.71%
Androgen receptor binding	+	0.5323	53.23%
Thyroid receptor binding	-	0.8316	83.16%
Glucocorticoid receptor binding	-	0.5460	54.60%
Aromatase binding	-	0.6501	65.01%
PPAR gamma	-	0.5792	57.92%
Honey bee toxicity	-	0.9628	96.28%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.3633	36.33%

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	97.87%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	92.38%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.09%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.77%	93.99%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.44%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.69%	94.00%
CHEMBL2581	P07339	Cathepsin D	84.20%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.43%	99.17%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.24%	91.71%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.67%	93.65%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23958184
• LOTUS: LTS0270967
• wikiData: Q105156780