Soudanone C

Details

• Internal ID: c37a7dca-1991-4381-b349-919b842ce1f9
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
• IUPAC Name: 7-[(3R)-6,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl]heptanoic acid
• InChI: InChI=1S/C16H20O6/c17-11-7-10-8-12(5-3-1-2-4-6-14(19)20)22-16(21)15(10)13(18)9-11/h7,9,12,17-18H,1-6,8H2,(H,19,20)/t12-/m1/s1
• InChI Key: QWFOXNSUIHWDNJ-GFCCVEGCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₆
• Molecular Weight: 308.33 g/mol
• Exact Mass: 308.12598835 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.60
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 7

Synonyms

• CHEMBL3580983

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8053	80.53%
Caco-2	-	0.5397	53.97%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7936	79.36%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.8869	88.69%
OATP1B3 inhibitior	+	0.9266	92.66%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7765	77.65%
P-glycoprotein inhibitior	-	0.8406	84.06%
P-glycoprotein substrate	-	0.8573	85.73%
CYP3A4 substrate	+	0.5055	50.55%
CYP2C9 substrate	-	0.5940	59.40%
CYP2D6 substrate	-	0.8751	87.51%
CYP3A4 inhibition	-	0.5720	57.20%
CYP2C9 inhibition	-	0.8327	83.27%
CYP2C19 inhibition	-	0.6372	63.72%
CYP2D6 inhibition	-	0.8542	85.42%
CYP1A2 inhibition	-	0.7323	73.23%
CYP2C8 inhibition	-	0.6020	60.20%
CYP inhibitory promiscuity	-	0.9361	93.61%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7169	71.69%
Eye corrosion	-	0.9854	98.54%
Eye irritation	+	0.5377	53.77%
Skin irritation	-	0.7293	72.93%
Skin corrosion	-	0.9465	94.65%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4886	48.86%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8431	84.31%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.6068	60.68%
Acute Oral Toxicity (c)	III	0.5628	56.28%
Estrogen receptor binding	+	0.9097	90.97%
Androgen receptor binding	+	0.6837	68.37%
Thyroid receptor binding	+	0.6691	66.91%
Glucocorticoid receptor binding	+	0.7476	74.76%
Aromatase binding	-	0.5822	58.22%
PPAR gamma	+	0.7660	76.60%
Honey bee toxicity	-	0.9463	94.63%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.8618	86.18%

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	99.18%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.38%	98.95%
CHEMBL217	P14416	Dopamine D2 receptor	95.09%	95.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.09%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.98%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.91%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.34%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.47%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.83%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.19%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	81.68%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	80.58%	91.19%
CHEMBL1781	P11387	DNA topoisomerase I	80.14%	97.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122178565
• LOTUS: LTS0192532
• wikiData: Q77424501