Hypostrepsilalic acid

Details

• Internal ID: 14ef1463-c8ce-49e3-9c09-f97753df4875
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Dibenzofurans
• IUPAC Name: 9-formyl-3,7-dihydroxy-1-methyldibenzofuran-2-carboxylic acid
• SMILES (Canonical): CC1=C(C(=CC2=C1C3=C(C=C(C=C3O2)O)C=O)O)C(=O)O
• SMILES (Isomeric): CC1=C(C(=CC2=C1C3=C(C=C(C=C3O2)O)C=O)O)C(=O)O
• InChI: InChI=1S/C15H10O6/c1-6-12(15(19)20)9(18)4-11-13(6)14-7(5-16)2-8(17)3-10(14)21-11/h2-5,17-18H,1H3,(H,19,20)
• InChI Key: WOXOGUFWLMGMQG-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₀O₆
• Molecular Weight: 286.24 g/mol
• Exact Mass: 286.04773803 g/mol
• Topological Polar Surface Area (TPSA): 108.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.82
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9714	97.14%
Caco-2	+	0.6619	66.19%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7251	72.51%
OATP2B1 inhibitior	-	0.6877	68.77%
OATP1B1 inhibitior	+	0.7539	75.39%
OATP1B3 inhibitior	+	0.8209	82.09%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8333	83.33%
P-glycoprotein inhibitior	-	0.9342	93.42%
P-glycoprotein substrate	-	0.8907	89.07%
CYP3A4 substrate	-	0.5629	56.29%
CYP2C9 substrate	-	0.6012	60.12%
CYP2D6 substrate	-	0.9049	90.49%
CYP3A4 inhibition	-	0.7926	79.26%
CYP2C9 inhibition	+	0.7542	75.42%
CYP2C19 inhibition	-	0.8111	81.11%
CYP2D6 inhibition	-	0.9437	94.37%
CYP1A2 inhibition	+	0.6061	60.61%
CYP2C8 inhibition	+	0.6001	60.01%
CYP inhibitory promiscuity	-	0.5496	54.96%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9243	92.43%
Carcinogenicity (trinary)	Non-required	0.4834	48.34%
Eye corrosion	-	0.9899	98.99%
Eye irritation	+	0.6691	66.91%
Skin irritation	-	0.5118	51.18%
Skin corrosion	-	0.9108	91.08%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7204	72.04%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	+	0.5534	55.34%
skin sensitisation	-	0.8515	85.15%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.5186	51.86%
Acute Oral Toxicity (c)	III	0.4292	42.92%
Estrogen receptor binding	+	0.6591	65.91%
Androgen receptor binding	+	0.6437	64.37%
Thyroid receptor binding	-	0.6561	65.61%
Glucocorticoid receptor binding	+	0.7678	76.78%
Aromatase binding	+	0.5178	51.78%
PPAR gamma	+	0.8307	83.07%
Honey bee toxicity	-	0.9253	92.53%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9857	98.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	98.81%	98.11%
CHEMBL3194	P02766	Transthyretin	97.93%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.36%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.99%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.05%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	88.96%	94.73%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	85.86%	94.42%
CHEMBL4208	P20618	Proteasome component C5	85.77%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.59%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.59%	86.33%
CHEMBL2581	P07339	Cathepsin D	83.73%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.44%	95.50%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	81.59%	83.57%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.06%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85765201
• LOTUS: LTS0167794
• wikiData: Q77382840