Acrimine B

Details

• Internal ID: 2829a1b2-d593-49c6-9436-43f0989ce180
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones
• IUPAC Name: (5R)-5-hydroxy-2-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-methylcyclohex-2-ene-1,4-dione
• InChI: InChI=1S/C12H16O4/c1-11(2,15)5-4-8-6-10(14)12(3,16)7-9(8)13/h4-6,15-16H,7H2,1-3H3/b5-4+/t12-/m1/s1
• InChI Key: YFSJQGDPFJQBQL-ZYOFXKKJSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₄
• Molecular Weight: 224.25 g/mol
• Exact Mass: 224.10485899 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): 0.53
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• Acrimine B
• CHEMBL254580

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9830	98.30%
Caco-2	+	0.7981	79.81%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7991	79.91%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9317	93.17%
OATP1B3 inhibitior	+	0.9631	96.31%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9435	94.35%
P-glycoprotein inhibitior	-	0.9612	96.12%
P-glycoprotein substrate	-	0.9424	94.24%
CYP3A4 substrate	+	0.5259	52.59%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8769	87.69%
CYP3A4 inhibition	-	0.8788	87.88%
CYP2C9 inhibition	-	0.9145	91.45%
CYP2C19 inhibition	-	0.8249	82.49%
CYP2D6 inhibition	-	0.9220	92.20%
CYP1A2 inhibition	-	0.9321	93.21%
CYP2C8 inhibition	-	0.9381	93.81%
CYP inhibitory promiscuity	-	0.9546	95.46%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7638	76.38%
Carcinogenicity (trinary)	Non-required	0.5799	57.99%
Eye corrosion	-	0.9567	95.67%
Eye irritation	+	0.9124	91.24%
Skin irritation	-	0.5898	58.98%
Skin corrosion	-	0.9048	90.48%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7977	79.77%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	-	0.5041	50.41%
skin sensitisation	+	0.7050	70.50%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.6573	65.73%
Acute Oral Toxicity (c)	III	0.5300	53.00%
Estrogen receptor binding	-	0.7940	79.40%
Androgen receptor binding	-	0.6972	69.72%
Thyroid receptor binding	-	0.5300	53.00%
Glucocorticoid receptor binding	-	0.6086	60.86%
Aromatase binding	-	0.8402	84.02%
PPAR gamma	-	0.5662	56.62%
Honey bee toxicity	-	0.9266	92.66%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.8891	88.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.17%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.04%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.46%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.26%	98.95%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	86.15%	90.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.55%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.76%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.27%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11356526
• LOTUS: LTS0122805
• wikiData: Q77509838