Acremine H

Details

• Internal ID: 830b2940-68ca-4cfd-84e0-bfc98a32db80
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (4S,6R)-4,6-dihydroxy-3-[(2R,3S)-3-(2-hydroxypropan-2-yl)oxiran-2-yl]-6-methylcyclohex-2-en-1-one
• InChI: InChI=1S/C12H18O5/c1-11(2,15)10-9(17-10)6-4-8(14)12(3,16)5-7(6)13/h4,7,9-10,13,15-16H,5H2,1-3H3/t7-,9+,10-,12+/m0/s1
• InChI Key: RTZBRQKHLKNJNE-NCIFOGHDSA-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): -0.46
• 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	-	0.6291	62.91%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6618	66.18%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.9448	94.48%
OATP1B3 inhibitior	+	0.9635	96.35%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9623	96.23%
P-glycoprotein inhibitior	-	0.9201	92.01%
P-glycoprotein substrate	-	0.8825	88.25%
CYP3A4 substrate	+	0.5244	52.44%
CYP2C9 substrate	-	0.8024	80.24%
CYP2D6 substrate	-	0.8637	86.37%
CYP3A4 inhibition	-	0.8293	82.93%
CYP2C9 inhibition	-	0.8061	80.61%
CYP2C19 inhibition	-	0.6724	67.24%
CYP2D6 inhibition	-	0.9339	93.39%
CYP1A2 inhibition	-	0.8684	86.84%
CYP2C8 inhibition	-	0.9043	90.43%
CYP inhibitory promiscuity	-	0.8174	81.74%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8928	89.28%
Carcinogenicity (trinary)	Non-required	0.5148	51.48%
Eye corrosion	-	0.9759	97.59%
Eye irritation	-	0.8755	87.55%
Skin irritation	-	0.6327	63.27%
Skin corrosion	-	0.9106	91.06%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7652	76.52%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.7199	71.99%
skin sensitisation	-	0.5341	53.41%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.6396	63.96%
Acute Oral Toxicity (c)	III	0.5776	57.76%
Estrogen receptor binding	+	0.6190	61.90%
Androgen receptor binding	-	0.6725	67.25%
Thyroid receptor binding	+	0.7351	73.51%
Glucocorticoid receptor binding	+	0.5434	54.34%
Aromatase binding	-	0.7910	79.10%
PPAR gamma	+	0.6123	61.23%
Honey bee toxicity	-	0.9171	91.71%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.7342	73.42%

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	96.16%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.33%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.14%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.69%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.14%	89.00%
CHEMBL2581	P07339	Cathepsin D	88.55%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	86.84%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.42%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.93%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.96%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.78%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.82%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.20%	85.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.21%	82.69%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25214160
• LOTUS: LTS0244705
• wikiData: Q105245500