Acremine L

Details

• Internal ID: 184816b8-b8b7-435f-b62a-abf45b78a5e2
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (4R,5R,6R)-4,5-dihydroxy-3-[(2R,3S)-3-(2-hydroxypropan-2-yl)oxiran-2-yl]-6-methylcyclohex-2-en-1-one
• InChI: InChI=1S/C12H18O5/c1-5-7(13)4-6(9(15)8(5)14)10-11(17-10)12(2,3)16/h4-5,8-11,14-16H,1-3H3/t5-,8+,9+,10+,11-/m0/s1
• InChI Key: SYJVIAXVXRTERP-OEKWCABKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₅
• Molecular Weight: 242.27 g/mol
• Exact Mass: 242.11542367 g/mol
• Topological Polar Surface Area (TPSA): 90.30 Ų
• XlogP: -1.60
• Atomic LogP (AlogP): -0.61
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9608	96.08%
Caco-2	-	0.7726	77.26%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7922	79.22%
OATP2B1 inhibitior	-	0.8607	86.07%
OATP1B1 inhibitior	+	0.9073	90.73%
OATP1B3 inhibitior	+	0.9648	96.48%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9604	96.04%
P-glycoprotein inhibitior	-	0.9140	91.40%
P-glycoprotein substrate	-	0.9285	92.85%
CYP3A4 substrate	-	0.5321	53.21%
CYP2C9 substrate	-	0.8024	80.24%
CYP2D6 substrate	-	0.8782	87.82%
CYP3A4 inhibition	-	0.9273	92.73%
CYP2C9 inhibition	-	0.7159	71.59%
CYP2C19 inhibition	-	0.6488	64.88%
CYP2D6 inhibition	-	0.9452	94.52%
CYP1A2 inhibition	-	0.8476	84.76%
CYP2C8 inhibition	-	0.9355	93.55%
CYP inhibitory promiscuity	-	0.7321	73.21%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5128	51.28%
Eye corrosion	-	0.9682	96.82%
Eye irritation	-	0.9691	96.91%
Skin irritation	-	0.5911	59.11%
Skin corrosion	-	0.8991	89.91%
Ames mutagenesis	-	0.6244	62.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.8026	80.26%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	-	0.5098	50.98%
skin sensitisation	-	0.5743	57.43%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.7010	70.10%
Acute Oral Toxicity (c)	III	0.6084	60.84%
Estrogen receptor binding	+	0.7101	71.01%
Androgen receptor binding	-	0.6923	69.23%
Thyroid receptor binding	+	0.6647	66.47%
Glucocorticoid receptor binding	-	0.4802	48.02%
Aromatase binding	-	0.7589	75.89%
PPAR gamma	+	0.6449	64.49%
Honey bee toxicity	-	0.9392	93.92%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.8674	86.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.71%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.79%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.21%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.03%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.81%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.58%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.81%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.30%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.98%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.08%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25214162
• LOTUS: LTS0124846
• wikiData: Q77386749