Khrinone B

Details

• Internal ID: 13c995f9-b824-4af8-b24a-1e555cbc1455
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 4-O-methylated isoflavonoids > 3-hydroxy,4-methoxyisoflavonoids
• IUPAC Name: 3-(2,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxychromen-4-one
• InChI: InChI=1S/C16H12O7/c1-22-13-5-10(18)8(4-11(13)19)9-6-23-14-3-7(17)2-12(20)15(14)16(9)21/h2-6,17-20H,1H3
• InChI Key: HSMWTKNHVZRTCO-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂O₇
• Molecular Weight: 316.26 g/mol
• Exact Mass: 316.05830272 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.29
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

• RefChem:151203
• 1201493-79-9
• 3-(2,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxychromen-4-one
• 3-(2,5-Dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one
• CHEMBL1080371

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9524	95.24%
Caco-2	+	0.6053	60.53%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6494	64.94%
OATP2B1 inhibitior	+	0.5805	58.05%
OATP1B1 inhibitior	+	0.9160	91.60%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	+	0.5400	54.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7634	76.34%
P-glycoprotein inhibitior	-	0.8554	85.54%
P-glycoprotein substrate	-	0.8848	88.48%
CYP3A4 substrate	+	0.5549	55.49%
CYP2C9 substrate	-	0.6401	64.01%
CYP2D6 substrate	-	0.8296	82.96%
CYP3A4 inhibition	+	0.7348	73.48%
CYP2C9 inhibition	+	0.7560	75.60%
CYP2C19 inhibition	+	0.8648	86.48%
CYP2D6 inhibition	-	0.6993	69.93%
CYP1A2 inhibition	+	0.9218	92.18%
CYP2C8 inhibition	+	0.6190	61.90%
CYP inhibitory promiscuity	+	0.8546	85.46%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6176	61.76%
Eye corrosion	-	0.9767	97.67%
Eye irritation	+	0.7337	73.37%
Skin irritation	-	0.5841	58.41%
Skin corrosion	-	0.9319	93.19%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8413	84.13%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.9240	92.40%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.7188	71.88%
Acute Oral Toxicity (c)	III	0.7362	73.62%
Estrogen receptor binding	+	0.9279	92.79%
Androgen receptor binding	+	0.6761	67.61%
Thyroid receptor binding	+	0.6694	66.94%
Glucocorticoid receptor binding	+	0.8409	84.09%
Aromatase binding	+	0.8328	83.28%
PPAR gamma	-	0.4854	48.54%
Honey bee toxicity	-	0.8763	87.63%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5051	50.51%
Fish aquatic toxicity	+	0.8321	83.21%

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	97.64%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.47%	95.56%
CHEMBL2581	P07339	Cathepsin D	95.10%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.85%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.70%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.84%	89.00%
CHEMBL3194	P02766	Transthyretin	88.36%	90.71%
CHEMBL2535	P11166	Glucose transporter	88.07%	98.75%
CHEMBL4208	P20618	Proteasome component C5	87.56%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.49%	99.17%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	85.81%	98.21%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.74%	99.23%
CHEMBL1929	P47989	Xanthine dehydrogenase	82.41%	96.12%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.29%	93.65%

Plants that contains it

• Dalbergia parviflora

Cross-Links

• PubChem: 44613667
• NPASS: NPC45291
• LOTUS: LTS0043639
• wikiData: Q105033126