Soudanone A

Details

• Internal ID: 89c45959-c752-4019-ae4c-250501b6e411
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
• IUPAC Name: (3R)-3-heptyl-6,8-dihydroxy-5-methyl-3,4-dihydroisochromen-1-one
• InChI: InChI=1S/C17H24O4/c1-3-4-5-6-7-8-12-9-13-11(2)14(18)10-15(19)16(13)17(20)21-12/h10,12,18-19H,3-9H2,1-2H3/t12-/m1/s1
• InChI Key: PLJYMTQRTVQXHS-GFCCVEGCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₄
• Molecular Weight: 292.40 g/mol
• Exact Mass: 292.16745924 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 3.85
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• CHEMBL3580979

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9135	91.35%
Caco-2	+	0.8156	81.56%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.5004	50.04%
OATP2B1 inhibitior	-	0.8511	85.11%
OATP1B1 inhibitior	+	0.8452	84.52%
OATP1B3 inhibitior	+	0.9289	92.89%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8095	80.95%
P-glycoprotein inhibitior	-	0.8743	87.43%
P-glycoprotein substrate	-	0.7091	70.91%
CYP3A4 substrate	+	0.5111	51.11%
CYP2C9 substrate	+	0.6458	64.58%
CYP2D6 substrate	-	0.8473	84.73%
CYP3A4 inhibition	+	0.7086	70.86%
CYP2C9 inhibition	-	0.8130	81.30%
CYP2C19 inhibition	-	0.6343	63.43%
CYP2D6 inhibition	-	0.8628	86.28%
CYP1A2 inhibition	+	0.5713	57.13%
CYP2C8 inhibition	-	0.7341	73.41%
CYP inhibitory promiscuity	-	0.6126	61.26%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7785	77.85%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.5392	53.92%
Skin irritation	-	0.6695	66.95%
Skin corrosion	-	0.8906	89.06%
Ames mutagenesis	-	0.8278	82.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.4328	43.28%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5878	58.78%
skin sensitisation	-	0.7817	78.17%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.4779	47.79%
Acute Oral Toxicity (c)	III	0.3884	38.84%
Estrogen receptor binding	+	0.7987	79.87%
Androgen receptor binding	+	0.7516	75.16%
Thyroid receptor binding	+	0.6226	62.26%
Glucocorticoid receptor binding	+	0.5539	55.39%
Aromatase binding	-	0.6928	69.28%
PPAR gamma	+	0.7750	77.50%
Honey bee toxicity	-	0.9721	97.21%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.7684	76.84%
Fish aquatic toxicity	+	0.9918	99.18%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.00%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.78%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	93.87%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.93%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.65%	99.17%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.32%	93.40%
CHEMBL3401	O75469	Pregnane X receptor	88.08%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.43%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.54%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.12%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.41%	93.56%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	83.65%	92.08%
CHEMBL2996	Q05655	Protein kinase C delta	83.08%	97.79%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.88%	82.38%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.51%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.06%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.32%	96.21%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122178563
• LOTUS: LTS0093354
• wikiData: Q77369499