Sterehirsutinal

Details

• Internal ID: f127abe0-4b92-43eb-a793-65400e60f3ff
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzaldehydes > Hydroxybenzaldehydes
• IUPAC Name: 2,5-dihydroxy-3,6-bis(3-methylbut-3-en-1-ynyl)benzaldehyde
• SMILES (Canonical): CC(=C)C#CC1=CC(=C(C(=C1O)C=O)C#CC(=C)C)O
• SMILES (Isomeric): CC(=C)C#CC1=CC(=C(C(=C1O)C=O)C#CC(=C)C)O
• InChI: InChI=1S/C17H14O3/c1-11(2)5-7-13-9-16(19)14(8-6-12(3)4)15(10-18)17(13)20/h9-10,19-20H,1,3H2,2,4H3
• InChI Key: HYBMAHHVQYMCBJ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄O₃
• Molecular Weight: 266.29 g/mol
• Exact Mass: 266.094294304 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 2.77
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• 2,5-dihydroxy-3,6-bis(3-methylbut-3-en-1-ynyl)benzaldehyde
• RefChem:185598
• C17H14O3
• CHEBI:213085

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	-	0.7467	74.67%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8830	88.30%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8088	80.88%
OATP1B3 inhibitior	+	0.9754	97.54%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8856	88.56%
P-glycoprotein inhibitior	-	0.8518	85.18%
P-glycoprotein substrate	-	0.9247	92.47%
CYP3A4 substrate	-	0.5697	56.97%
CYP2C9 substrate	-	0.8010	80.10%
CYP2D6 substrate	-	0.8355	83.55%
CYP3A4 inhibition	+	0.7209	72.09%
CYP2C9 inhibition	+	0.5745	57.45%
CYP2C19 inhibition	+	0.8051	80.51%
CYP2D6 inhibition	-	0.8808	88.08%
CYP1A2 inhibition	+	0.8241	82.41%
CYP2C8 inhibition	-	0.7635	76.35%
CYP inhibitory promiscuity	+	0.7452	74.52%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6314	63.14%
Carcinogenicity (trinary)	Non-required	0.6845	68.45%
Eye corrosion	-	0.6531	65.31%
Eye irritation	+	0.6602	66.02%
Skin irritation	+	0.6464	64.64%
Skin corrosion	-	0.7586	75.86%
Ames mutagenesis	-	0.6744	67.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.7601	76.01%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	+	0.8628	86.28%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.7211	72.11%
Acute Oral Toxicity (c)	III	0.7300	73.00%
Estrogen receptor binding	+	0.6545	65.45%
Androgen receptor binding	+	0.6727	67.27%
Thyroid receptor binding	+	0.6823	68.23%
Glucocorticoid receptor binding	+	0.7665	76.65%
Aromatase binding	+	0.7521	75.21%
PPAR gamma	+	0.6800	68.00%
Honey bee toxicity	-	0.8626	86.26%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9925	99.25%

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	96.56%	98.11%
CHEMBL1951	P21397	Monoamine oxidase A	93.97%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.81%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.09%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.98%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.52%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.52%	89.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.76%	93.40%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.47%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.08%	96.09%

Plants that contains it

• Pachysandra procumbens

Cross-Links

• PubChem: 10901538
• NPASS: NPC290669
• LOTUS: LTS0216519
• wikiData: Q77559710