2,4-Dihydroxy-8-(4-hydroxy-3-methylbut-2-enoxy)-10-methyl-3-oxatricyclo[7.3.1.05,13]trideca-1,4,7,9(13),10-pentaene-6,12-dione

Details

• Internal ID: 5543d299-0adb-495b-bf7d-93e196f0c27b
• Taxonomy: Benzenoids > Naphthalenes
• IUPAC Name: 2,4-dihydroxy-8-(4-hydroxy-3-methylbut-2-enoxy)-10-methyl-3-oxatricyclo[7.3.1.05,13]trideca-1,4,7,9(13),10-pentaene-6,12-dione
• InChI: InChI=1S/C18H16O7/c1-8(7-19)3-4-24-12-6-11(21)15-16-13(12)9(2)5-10(20)14(16)17(22)25-18(15)23/h3,5-6,19,22-23H,4,7H2,1-2H3
• InChI Key: NVHZOIRAVVRHAC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₇
• Molecular Weight: 344.30 g/mol
• Exact Mass: 344.08960285 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.78
• H-Bond Acceptor: 7
• 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	+	0.8785	87.85%
Caco-2	-	0.5304	53.04%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6650	66.50%
OATP2B1 inhibitior	-	0.5690	56.90%
OATP1B1 inhibitior	+	0.9146	91.46%
OATP1B3 inhibitior	+	0.9386	93.86%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.5806	58.06%
P-glycoprotein inhibitior	-	0.7526	75.26%
P-glycoprotein substrate	-	0.8409	84.09%
CYP3A4 substrate	+	0.5197	51.97%
CYP2C9 substrate	-	0.6192	61.92%
CYP2D6 substrate	-	0.8421	84.21%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	-	0.6431	64.31%
CYP2C19 inhibition	+	0.5306	53.06%
CYP2D6 inhibition	-	0.7509	75.09%
CYP1A2 inhibition	+	0.5464	54.64%
CYP2C8 inhibition	-	0.6785	67.85%
CYP inhibitory promiscuity	+	0.7237	72.37%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6579	65.79%
Eye corrosion	-	0.9861	98.61%
Eye irritation	+	0.5774	57.74%
Skin irritation	-	0.7786	77.86%
Skin corrosion	-	0.9554	95.54%
Ames mutagenesis	-	0.5518	55.18%
Human Ether-a-go-go-Related Gene inhibition	-	0.4202	42.02%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8398	83.98%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.5269	52.69%
Acute Oral Toxicity (c)	III	0.5747	57.47%
Estrogen receptor binding	+	0.8886	88.86%
Androgen receptor binding	+	0.6700	67.00%
Thyroid receptor binding	-	0.5865	58.65%
Glucocorticoid receptor binding	+	0.8842	88.42%
Aromatase binding	+	0.8873	88.73%
PPAR gamma	+	0.8766	87.66%
Honey bee toxicity	-	0.8862	88.62%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9954	99.54%

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	96.54%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	94.59%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.72%	89.34%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.66%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.28%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.67%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.62%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.12%	94.00%
CHEMBL2581	P07339	Cathepsin D	89.18%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.22%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162816609
• LOTUS: LTS0023549
• wikiData: Q104180056