Pyanochromone

Details

• Internal ID: 20f106e1-6f81-46fc-a727-6c9914483868
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 7,8-dihydroxy-3-methoxy-3-methyl-1,4-dihydropyrano[4,3-b]chromen-10-one
• SMILES (Canonical): CC1(CC2=C(CO1)C(=O)C3=CC(=C(C=C3O2)O)O)OC
• SMILES (Isomeric): CC1(CC2=C(CO1)C(=O)C3=CC(=C(C=C3O2)O)O)OC
• InChI: InChI=1S/C14H14O6/c1-14(18-2)5-12-8(6-19-14)13(17)7-3-9(15)10(16)4-11(7)20-12/h3-4,15-16H,5-6H2,1-2H3
• InChI Key: XINFJHCGZGHLHN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₆
• Molecular Weight: 278.26 g/mol
• Exact Mass: 278.07903816 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.64
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8292	82.92%
Caco-2	+	0.6375	63.75%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7587	75.87%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9461	94.61%
OATP1B3 inhibitior	+	0.9218	92.18%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8816	88.16%
P-glycoprotein inhibitior	-	0.8442	84.42%
P-glycoprotein substrate	-	0.7532	75.32%
CYP3A4 substrate	+	0.5740	57.40%
CYP2C9 substrate	-	0.6200	62.00%
CYP2D6 substrate	-	0.8422	84.22%
CYP3A4 inhibition	-	0.7545	75.45%
CYP2C9 inhibition	-	0.9432	94.32%
CYP2C19 inhibition	-	0.8231	82.31%
CYP2D6 inhibition	-	0.8803	88.03%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.8007	80.07%
CYP inhibitory promiscuity	-	0.9251	92.51%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6601	66.01%
Eye corrosion	-	0.9882	98.82%
Eye irritation	+	0.8283	82.83%
Skin irritation	-	0.7883	78.83%
Skin corrosion	-	0.9570	95.70%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7747	77.47%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.8506	85.06%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.4843	48.43%
Acute Oral Toxicity (c)	III	0.7082	70.82%
Estrogen receptor binding	+	0.8205	82.05%
Androgen receptor binding	+	0.7782	77.82%
Thyroid receptor binding	-	0.5729	57.29%
Glucocorticoid receptor binding	+	0.9389	93.89%
Aromatase binding	+	0.6717	67.17%
PPAR gamma	+	0.6974	69.74%
Honey bee toxicity	-	0.7428	74.28%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9781	97.81%

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	99.75%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.38%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.34%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.14%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.60%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.93%	94.00%
CHEMBL1937	Q92769	Histone deacetylase 2	88.62%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.78%	99.23%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.74%	92.94%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.60%	93.40%
CHEMBL1951	P21397	Monoamine oxidase A	84.05%	91.49%
CHEMBL2535	P11166	Glucose transporter	80.79%	98.75%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.56%	96.77%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590709
• LOTUS: LTS0056100
• wikiData: Q104201021