1-[10-(2,4-dihydroxy-6-methylbenzoyl)-11-hydroxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaen-3-yl]propan-2-one

Details

• Internal ID: e3eff89c-dcb5-4892-bd4a-356ac2bb5e76
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: 1-[10-(2,4-dihydroxy-6-methylbenzoyl)-11-hydroxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaen-3-yl]propan-2-one
• InChI: InChI=1S/C23H18O6/c1-11-6-14(25)9-17(26)20(11)23(28)22-16-5-3-4-13-8-15(7-12(2)24)29-19(21(13)16)10-18(22)27/h3-6,8-10,25-27H,7H2,1-2H3
• InChI Key: PDVXUUQMVNMSCG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₁₈O₆
• Molecular Weight: 390.40 g/mol
• Exact Mass: 390.11033829 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 4.37
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9113	91.13%
Caco-2	+	0.5631	56.31%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6747	67.47%
OATP2B1 inhibitior	+	0.5688	56.88%
OATP1B1 inhibitior	+	0.9186	91.86%
OATP1B3 inhibitior	+	0.9427	94.27%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.7979	79.79%
P-glycoprotein inhibitior	-	0.6490	64.90%
P-glycoprotein substrate	-	0.6491	64.91%
CYP3A4 substrate	+	0.6104	61.04%
CYP2C9 substrate	-	0.5973	59.73%
CYP2D6 substrate	-	0.8144	81.44%
CYP3A4 inhibition	+	0.6806	68.06%
CYP2C9 inhibition	+	0.7493	74.93%
CYP2C19 inhibition	+	0.5392	53.92%
CYP2D6 inhibition	-	0.7763	77.63%
CYP1A2 inhibition	+	0.7630	76.30%
CYP2C8 inhibition	+	0.8388	83.88%
CYP inhibitory promiscuity	+	0.7540	75.40%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6057	60.57%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.7163	71.63%
Skin irritation	-	0.7398	73.98%
Skin corrosion	-	0.9104	91.04%
Ames mutagenesis	+	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6985	69.85%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	-	0.8416	84.16%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7226	72.26%
Acute Oral Toxicity (c)	II	0.3315	33.15%
Estrogen receptor binding	+	0.9077	90.77%
Androgen receptor binding	+	0.6654	66.54%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.8682	86.82%
Aromatase binding	+	0.7012	70.12%
PPAR gamma	+	0.8285	82.85%
Honey bee toxicity	-	0.9037	90.37%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9456	94.56%

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	98.93%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	95.98%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.71%	89.00%
CHEMBL2581	P07339	Cathepsin D	92.54%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.40%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.11%	94.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.64%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.24%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.07%	99.15%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	88.33%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.85%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.60%	93.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.38%	96.95%
CHEMBL2535	P11166	Glucose transporter	80.84%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.63%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 100930666
• LOTUS: LTS0029491
• wikiData: Q105206790