Preussochromone D

Details

• Internal ID: 252e8d3f-2c99-4b1e-947d-fbf7eee8a2a1
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: methyl (1R,2R,3S,3aR,9aR)-1,2,8-trihydroxy-3-methyl-9-oxo-2,3,3a,9a-tetrahydrocyclopenta[b]chromene-1-carboxylate
• InChI: InChI=1S/C15H16O7/c1-6-12-10(15(20,13(6)18)14(19)21-2)11(17)9-7(16)4-3-5-8(9)22-12/h3-6,10,12-13,16,18,20H,1-2H3/t6-,10-,12-,13-,15-/m1/s1
• InChI Key: FHOZFIROEVROQO-BIBPAEJJSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₇
• Molecular Weight: 308.28 g/mol
• Exact Mass: 308.08960285 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): -0.13
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• CHEMBL2012305

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8884	88.84%
Caco-2	-	0.5466	54.66%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7097	70.97%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9211	92.11%
OATP1B3 inhibitior	+	0.9676	96.76%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7928	79.28%
P-glycoprotein inhibitior	-	0.7910	79.10%
P-glycoprotein substrate	-	0.7664	76.64%
CYP3A4 substrate	+	0.6244	62.44%
CYP2C9 substrate	-	0.5987	59.87%
CYP2D6 substrate	-	0.8601	86.01%
CYP3A4 inhibition	-	0.7935	79.35%
CYP2C9 inhibition	-	0.9238	92.38%
CYP2C19 inhibition	-	0.7641	76.41%
CYP2D6 inhibition	-	0.9248	92.48%
CYP1A2 inhibition	-	0.6803	68.03%
CYP2C8 inhibition	-	0.7553	75.53%
CYP inhibitory promiscuity	-	0.8712	87.12%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5605	56.05%
Eye corrosion	-	0.9780	97.80%
Eye irritation	-	0.9168	91.68%
Skin irritation	-	0.6583	65.83%
Skin corrosion	-	0.9074	90.74%
Ames mutagenesis	+	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6980	69.80%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.8790	87.90%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.6462	64.62%
Acute Oral Toxicity (c)	III	0.5027	50.27%
Estrogen receptor binding	+	0.6828	68.28%
Androgen receptor binding	+	0.6853	68.53%
Thyroid receptor binding	+	0.5589	55.89%
Glucocorticoid receptor binding	+	0.5645	56.45%
Aromatase binding	-	0.5465	54.65%
PPAR gamma	+	0.6100	61.00%
Honey bee toxicity	-	0.7672	76.72%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9084	90.84%

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	96.82%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.40%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.11%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.06%	99.23%
CHEMBL2581	P07339	Cathepsin D	91.31%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.92%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	88.46%	91.19%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.66%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.52%	86.33%
CHEMBL2535	P11166	Glucose transporter	84.42%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.88%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	82.20%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	80.53%	91.49%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.16%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 57333291
• LOTUS: LTS0258690
• wikiData: Q77385251