Buntansin C

Details

• Internal ID: 54b39d48-a5b6-4979-84e0-bb5413b87f43
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 7-methoxy-6-[(1S,2R)-1,2,3-trihydroxy-3-methylbutyl]chromen-2-one
• SMILES (Canonical): CC(C)(C(C(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)O)O
• SMILES (Isomeric): CC(C)([C@@H]([C@H](C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)O)O
• InChI: InChI=1S/C15H18O6/c1-15(2,19)14(18)13(17)9-6-8-4-5-12(16)21-10(8)7-11(9)20-3/h4-7,13-14,17-19H,1-3H3/t13-,14+/m0/s1
• InChI Key: PCSZTTAMZGNQNB-UONOGXRCSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₆
• Molecular Weight: 294.30 g/mol
• Exact Mass: 294.11033829 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 0.97
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

• MLS002472939
• CHEMBL1452481
• DTXSID00904236
• HMS2198E04
• 156250-66-7
• SMR001397047

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8443	84.43%
Caco-2	+	0.6218	62.18%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6205	62.05%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9066	90.66%
OATP1B3 inhibitior	+	0.9381	93.81%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6074	60.74%
P-glycoprotein inhibitior	-	0.8353	83.53%
P-glycoprotein substrate	-	0.7583	75.83%
CYP3A4 substrate	-	0.5301	53.01%
CYP2C9 substrate	-	0.6661	66.61%
CYP2D6 substrate	-	0.8264	82.64%
CYP3A4 inhibition	-	0.7275	72.75%
CYP2C9 inhibition	-	0.9649	96.49%
CYP2C19 inhibition	-	0.8702	87.02%
CYP2D6 inhibition	-	0.8846	88.46%
CYP1A2 inhibition	+	0.5561	55.61%
CYP2C8 inhibition	-	0.7650	76.50%
CYP inhibitory promiscuity	-	0.7843	78.43%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5843	58.43%
Eye corrosion	-	0.9864	98.64%
Eye irritation	-	0.8736	87.36%
Skin irritation	-	0.7613	76.13%
Skin corrosion	-	0.9433	94.33%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	-	0.7500	75.00%
skin sensitisation	-	0.8983	89.83%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.6079	60.79%
Acute Oral Toxicity (c)	III	0.6638	66.38%
Estrogen receptor binding	+	0.6737	67.37%
Androgen receptor binding	-	0.5522	55.22%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.5375	53.75%
Aromatase binding	+	0.5920	59.20%
PPAR gamma	+	0.8118	81.18%
Honey bee toxicity	-	0.8883	88.83%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9463	94.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.76%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.67%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.68%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.77%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.91%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.52%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.17%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.54%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.96%	86.33%
CHEMBL2535	P11166	Glucose transporter	83.85%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.78%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.80%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	80.45%	94.73%

Plants that contains it

• Citrus maxima

Cross-Links

• PubChem: 26176668
• LOTUS: LTS0030526
• wikiData: Q82873482