Oxopestalochromane

Details

• Internal ID: dd205eb9-df2b-4653-8397-865589567e38
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
• IUPAC Name: (3S)-6,8-dihydroxy-3-(hydroxymethyl)-7-methyl-4-methylidene-1-oxoisochromene-5-carbaldehyde
• InChI: InChI=1S/C13H12O6/c1-5-8(4-15)19-13(18)10-9(5)7(3-14)11(16)6(2)12(10)17/h3,8,15-17H,1,4H2,2H3/t8-/m1/s1
• InChI Key: RXRBOGXHNSIECJ-MRVPVSSYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂O₆
• Molecular Weight: 264.23 g/mol
• Exact Mass: 264.06338810 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 0.76
• H-Bond Acceptor: 6
• 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	+	0.9057	90.57%
Caco-2	-	0.8513	85.13%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5810	58.10%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	-	0.3700	37.00%
OATP1B3 inhibitior	+	0.9367	93.67%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8968	89.68%
P-glycoprotein inhibitior	-	0.9428	94.28%
P-glycoprotein substrate	-	0.8662	86.62%
CYP3A4 substrate	-	0.5170	51.70%
CYP2C9 substrate	-	0.5762	57.62%
CYP2D6 substrate	-	0.8664	86.64%
CYP3A4 inhibition	-	0.7152	71.52%
CYP2C9 inhibition	+	0.5574	55.74%
CYP2C19 inhibition	-	0.6326	63.26%
CYP2D6 inhibition	-	0.9152	91.52%
CYP1A2 inhibition	-	0.7691	76.91%
CYP2C8 inhibition	-	0.7985	79.85%
CYP inhibitory promiscuity	+	0.5426	54.26%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9818	98.18%
Carcinogenicity (trinary)	Non-required	0.7232	72.32%
Eye corrosion	-	0.9850	98.50%
Eye irritation	+	0.8230	82.30%
Skin irritation	-	0.7039	70.39%
Skin corrosion	-	0.9267	92.67%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8602	86.02%
Micronuclear	+	0.5933	59.33%
Hepatotoxicity	+	0.6283	62.83%
skin sensitisation	-	0.6267	62.67%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.6521	65.21%
Acute Oral Toxicity (c)	III	0.4478	44.78%
Estrogen receptor binding	-	0.5951	59.51%
Androgen receptor binding	+	0.6222	62.22%
Thyroid receptor binding	-	0.6202	62.02%
Glucocorticoid receptor binding	+	0.6433	64.33%
Aromatase binding	-	0.7198	71.98%
PPAR gamma	+	0.5505	55.05%
Honey bee toxicity	-	0.9305	93.05%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.9385	93.85%

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	97.27%	95.56%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	91.50%	98.11%
CHEMBL2581	P07339	Cathepsin D	90.20%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.71%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.22%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	84.32%	94.73%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.96%	96.21%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.90%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683198
• LOTUS: LTS0002354
• wikiData: Q105247253