Preussochromone F

Details

• Internal ID: c0ccb1d9-78f0-4757-9f21-7b8043790d4d
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: methyl (1R,3R,3aR,9aS)-1,8-dihydroxy-3-methyl-2,9-dioxo-3a,9a-dihydro-3H-cyclopenta[b]chromene-1-carboxylate
• InChI: InChI=1S/C15H14O7/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/h3-6,10,12,16,20H,1-2H3/t6-,10+,12-,15-/m1/s1
• InChI Key: XYPBPLZXRNQQJN-XUHPIGTISA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₇
• Molecular Weight: 306.27 g/mol
• Exact Mass: 306.07395278 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 0.07
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• CHEMBL2012307

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9379	93.79%
Caco-2	+	0.5714	57.14%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7238	72.38%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8979	89.79%
OATP1B3 inhibitior	+	0.9497	94.97%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8270	82.70%
P-glycoprotein inhibitior	-	0.7117	71.17%
P-glycoprotein substrate	-	0.7212	72.12%
CYP3A4 substrate	+	0.5868	58.68%
CYP2C9 substrate	-	0.5820	58.20%
CYP2D6 substrate	-	0.8665	86.65%
CYP3A4 inhibition	-	0.7915	79.15%
CYP2C9 inhibition	-	0.8104	81.04%
CYP2C19 inhibition	-	0.7992	79.92%
CYP2D6 inhibition	-	0.8939	89.39%
CYP1A2 inhibition	-	0.6855	68.55%
CYP2C8 inhibition	-	0.7512	75.12%
CYP inhibitory promiscuity	-	0.7699	76.99%
UGT catelyzed	+	0.6362	63.62%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5406	54.06%
Eye corrosion	-	0.9750	97.50%
Eye irritation	-	0.9113	91.13%
Skin irritation	-	0.6521	65.21%
Skin corrosion	-	0.9278	92.78%
Ames mutagenesis	+	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7434	74.34%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8899	88.99%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.6374	63.74%
Acute Oral Toxicity (c)	III	0.5083	50.83%
Estrogen receptor binding	+	0.6722	67.22%
Androgen receptor binding	+	0.6696	66.96%
Thyroid receptor binding	-	0.4929	49.29%
Glucocorticoid receptor binding	+	0.6038	60.38%
Aromatase binding	-	0.5954	59.54%
PPAR gamma	+	0.6275	62.75%
Honey bee toxicity	-	0.8608	86.08%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.8928	89.28%

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	97.25%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.23%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.08%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.58%	94.45%
CHEMBL2581	P07339	Cathepsin D	88.43%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	87.87%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	87.68%	91.19%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.45%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.17%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.38%	96.09%
CHEMBL2535	P11166	Glucose transporter	82.87%	98.75%
CHEMBL301	P24941	Cyclin-dependent kinase 2	81.94%	91.23%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.71%	91.07%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.03%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.58%	89.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.35%	92.88%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 57333435
• LOTUS: LTS0174809
• wikiData: Q77374652