Huanglongmycin C

Details

• Internal ID: 1328561f-3ef3-4fc4-901e-f4afcac67599
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 2-hydroxy-5-[(4-hydroxy-6-oxopyran-2-yl)methyl]-2-(2-oxopropyl)-3H-chromen-4-one
• InChI: InChI=1S/C18H16O7/c1-10(19)8-18(23)9-14(21)17-11(3-2-4-15(17)25-18)5-13-6-12(20)7-16(22)24-13/h2-4,6-7,20,23H,5,8-9H2,1H3
• InChI Key: FRDPSBQWNGPHFD-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₇
• Molecular Weight: 344.30 g/mol
• Exact Mass: 344.08960285 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.57
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8423	84.23%
Caco-2	-	0.5651	56.51%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7867	78.67%
OATP2B1 inhibitior	-	0.7140	71.40%
OATP1B1 inhibitior	+	0.8970	89.70%
OATP1B3 inhibitior	+	0.9565	95.65%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6873	68.73%
P-glycoprotein inhibitior	-	0.7672	76.72%
P-glycoprotein substrate	-	0.6792	67.92%
CYP3A4 substrate	+	0.6089	60.89%
CYP2C9 substrate	+	0.8398	83.98%
CYP2D6 substrate	-	0.8686	86.86%
CYP3A4 inhibition	-	0.7379	73.79%
CYP2C9 inhibition	-	0.7068	70.68%
CYP2C19 inhibition	-	0.9032	90.32%
CYP2D6 inhibition	-	0.9267	92.67%
CYP1A2 inhibition	-	0.8217	82.17%
CYP2C8 inhibition	+	0.5413	54.13%
CYP inhibitory promiscuity	-	0.9457	94.57%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9513	95.13%
Carcinogenicity (trinary)	Non-required	0.5777	57.77%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.9617	96.17%
Skin irritation	-	0.7269	72.69%
Skin corrosion	-	0.9319	93.19%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5796	57.96%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8940	89.40%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.7825	78.25%
Acute Oral Toxicity (c)	I	0.4126	41.26%
Estrogen receptor binding	+	0.7248	72.48%
Androgen receptor binding	+	0.7784	77.84%
Thyroid receptor binding	-	0.5700	57.00%
Glucocorticoid receptor binding	+	0.7200	72.00%
Aromatase binding	+	0.7515	75.15%
PPAR gamma	+	0.8762	87.62%
Honey bee toxicity	-	0.8384	83.84%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9567	95.67%

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	97.66%	98.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.31%	95.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.45%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.54%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.35%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	89.43%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.77%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.65%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.22%	96.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.69%	99.23%
CHEMBL4208	P20618	Proteasome component C5	85.28%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.85%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.59%	91.19%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.52%	95.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.57%	96.77%
CHEMBL2083	P15090	Fatty acid binding protein adipocyte	80.65%	95.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163108719
• LOTUS: LTS0126141
• wikiData: Q105000126