Acremonidin E

Details

• Internal ID: 6e5a75ff-f34c-44c0-a446-21bad4ad32fc
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3,6-dihydroxybenzoate
• InChI: InChI=1S/C16H14O7/c1-7-5-10(19)12(11(20)6-7)15(21)13-8(17)3-4-9(18)14(13)16(22)23-2/h3-6,17-20H,1-2H3
• InChI Key: LOGPVBQBQXBQDE-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₇
• Molecular Weight: 318.28 g/mol
• Exact Mass: 318.07395278 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 1.84
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9447	94.47%
Caco-2	+	0.6687	66.87%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8821	88.21%
OATP2B1 inhibitior	-	0.6956	69.56%
OATP1B1 inhibitior	+	0.9491	94.91%
OATP1B3 inhibitior	-	0.2469	24.69%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6352	63.52%
P-glycoprotein inhibitior	-	0.7973	79.73%
P-glycoprotein substrate	-	0.9651	96.51%
CYP3A4 substrate	-	0.5950	59.50%
CYP2C9 substrate	-	0.8052	80.52%
CYP2D6 substrate	-	0.8718	87.18%
CYP3A4 inhibition	-	0.8435	84.35%
CYP2C9 inhibition	+	0.5056	50.56%
CYP2C19 inhibition	-	0.7732	77.32%
CYP2D6 inhibition	-	0.8863	88.63%
CYP1A2 inhibition	-	0.5638	56.38%
CYP2C8 inhibition	-	0.7348	73.48%
CYP inhibitory promiscuity	-	0.6754	67.54%
UGT catelyzed	+	0.6362	63.62%
Carcinogenicity (binary)	-	0.7256	72.56%
Carcinogenicity (trinary)	Non-required	0.7611	76.11%
Eye corrosion	-	0.9818	98.18%
Eye irritation	+	0.8961	89.61%
Skin irritation	-	0.7537	75.37%
Skin corrosion	-	0.9097	90.97%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7225	72.25%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.6910	69.10%
skin sensitisation	-	0.9477	94.77%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.5550	55.50%
Acute Oral Toxicity (c)	II	0.5182	51.82%
Estrogen receptor binding	+	0.8426	84.26%
Androgen receptor binding	+	0.7386	73.86%
Thyroid receptor binding	-	0.5507	55.07%
Glucocorticoid receptor binding	+	0.8777	87.77%
Aromatase binding	-	0.5290	52.90%
PPAR gamma	+	0.6044	60.44%
Honey bee toxicity	-	0.9672	96.72%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9868	98.68%

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	94.78%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.44%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	88.00%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.52%	99.15%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.23%	93.65%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.72%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.51%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11723383
• LOTUS: LTS0019777
• wikiData: Q75063157