Soudanone D

Details

• Internal ID: 952c6aae-9c71-4c57-91bc-1ea0f5027bab
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
• IUPAC Name: (3R)-6,8-dihydroxy-5-methyl-3-(6-oxoheptyl)-3,4-dihydroisochromen-1-one
• InChI: InChI=1S/C17H22O5/c1-10(18)6-4-3-5-7-12-8-13-11(2)14(19)9-15(20)16(13)17(21)22-12/h9,12,19-20H,3-8H2,1-2H3/t12-/m1/s1
• InChI Key: KXNMENBGVIMBOX-GFCCVEGCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₅
• Molecular Weight: 306.40 g/mol
• Exact Mass: 306.14672380 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.03
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• (3R)-6,8-dihydroxy-5-methyl-3-(6-oxoheptyl)-3,4-dihydroisochromen-1-one
• RefChem:184494
• CHEMBL3580984
• CHEBI:201270

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7997	79.97%
Caco-2	+	0.6928	69.28%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7233	72.33%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.8771	87.71%
OATP1B3 inhibitior	+	0.9253	92.53%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8071	80.71%
BSEP inhibitior	-	0.8047	80.47%
P-glycoprotein inhibitior	-	0.8045	80.45%
P-glycoprotein substrate	-	0.6864	68.64%
CYP3A4 substrate	+	0.5362	53.62%
CYP2C9 substrate	+	0.8221	82.21%
CYP2D6 substrate	-	0.8597	85.97%
CYP3A4 inhibition	+	0.6084	60.84%
CYP2C9 inhibition	-	0.8214	82.14%
CYP2C19 inhibition	-	0.8346	83.46%
CYP2D6 inhibition	-	0.8925	89.25%
CYP1A2 inhibition	+	0.5361	53.61%
CYP2C8 inhibition	-	0.8154	81.54%
CYP inhibitory promiscuity	-	0.8341	83.41%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7999	79.99%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.6331	63.31%
Skin irritation	-	0.6850	68.50%
Skin corrosion	-	0.8898	88.98%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4768	47.68%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.7052	70.52%
skin sensitisation	-	0.8663	86.63%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.5963	59.63%
Acute Oral Toxicity (c)	III	0.3641	36.41%
Estrogen receptor binding	+	0.7386	73.86%
Androgen receptor binding	+	0.6119	61.19%
Thyroid receptor binding	-	0.5637	56.37%
Glucocorticoid receptor binding	+	0.6088	60.88%
Aromatase binding	-	0.7182	71.82%
PPAR gamma	+	0.6538	65.38%
Honey bee toxicity	-	0.9421	94.21%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5376	53.76%
Fish aquatic toxicity	+	0.9911	99.11%

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	99.20%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.88%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.12%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.74%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.41%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.26%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	86.35%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	85.41%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.26%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.32%	86.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.77%	94.80%
CHEMBL217	P14416	Dopamine D2 receptor	80.42%	95.62%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.37%	97.21%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122178566
• LOTUS: LTS0034567
• wikiData: Q77310104