Soudanone G

Details

• Internal ID: cb6d1e57-735d-4bee-b75e-e67e181143fd
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
• IUPAC Name: 5-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]pentyl acetate
• SMILES (Canonical): CC1=C2CC(OC(=O)C2=C(C=C1O)O)CCCCCOC(=O)C
• SMILES (Isomeric): CC1=C2C[C@H](OC(=O)C2=C(C=C1O)O)CCCCCOC(=O)C
• InChI: InChI=1S/C17H22O6/c1-10-13-8-12(6-4-3-5-7-22-11(2)18)23-17(21)16(13)15(20)9-14(10)19/h9,12,19-20H,3-8H2,1-2H3/t12-/m1/s1
• InChI Key: WNZIMKZOGATFHC-GFCCVEGCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₆
• Molecular Weight: 322.40 g/mol
• Exact Mass: 322.14163842 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.61
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7918	79.18%
Caco-2	+	0.6321	63.21%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8802	88.02%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.8738	87.38%
OATP1B3 inhibitior	+	0.9002	90.02%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8071	80.71%
BSEP inhibitior	-	0.7179	71.79%
P-glycoprotein inhibitior	-	0.7466	74.66%
P-glycoprotein substrate	-	0.7640	76.40%
CYP3A4 substrate	+	0.5979	59.79%
CYP2C9 substrate	+	0.8111	81.11%
CYP2D6 substrate	-	0.8716	87.16%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	-	0.6975	69.75%
CYP2C19 inhibition	-	0.5750	57.50%
CYP2D6 inhibition	-	0.8595	85.95%
CYP1A2 inhibition	+	0.6328	63.28%
CYP2C8 inhibition	-	0.6975	69.75%
CYP inhibitory promiscuity	-	0.6265	62.65%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.8108	81.08%
Eye corrosion	-	0.9906	99.06%
Eye irritation	+	0.6092	60.92%
Skin irritation	-	0.8211	82.11%
Skin corrosion	-	0.9597	95.97%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5661	56.61%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.7211	72.11%
skin sensitisation	-	0.8885	88.85%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.6028	60.28%
Acute Oral Toxicity (c)	III	0.4802	48.02%
Estrogen receptor binding	+	0.8787	87.87%
Androgen receptor binding	+	0.7949	79.49%
Thyroid receptor binding	-	0.5094	50.94%
Glucocorticoid receptor binding	+	0.7328	73.28%
Aromatase binding	-	0.6162	61.62%
PPAR gamma	+	0.6914	69.14%
Honey bee toxicity	-	0.9178	91.78%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5276	52.76%
Fish aquatic toxicity	+	0.9811	98.11%

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	98.72%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.14%	91.49%
CHEMBL2581	P07339	Cathepsin D	95.73%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.20%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.62%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.58%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.75%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.56%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	87.06%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.42%	97.21%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.80%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.15%	96.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.29%	93.40%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.23%	94.80%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587393
• LOTUS: LTS0263226
• wikiData: Q77565013