Sabphenol A

Details

• Internal ID: a58c4e03-df4f-440e-afae-51bbfd862018
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzaldehydes > Hydroxybenzaldehydes
• IUPAC Name: 3,4-dihydroxy-2,5-bis(3-methylbut-2-enyl)benzaldehyde
• SMILES (Canonical): CC(=CCC1=CC(=C(C(=C1O)O)CC=C(C)C)C=O)C
• SMILES (Isomeric): CC(=CCC1=CC(=C(C(=C1O)O)CC=C(C)C)C=O)C
• InChI: InChI=1S/C17H22O3/c1-11(2)5-7-13-9-14(10-18)15(8-6-12(3)4)17(20)16(13)19/h5-6,9-10,19-20H,7-8H2,1-4H3
• InChI Key: WSHKAGKWGOYQPX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₃
• Molecular Weight: 274.35 g/mol
• Exact Mass: 274.15689456 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 3.93
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9946	99.46%
Caco-2	+	0.7652	76.52%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8266	82.66%
OATP2B1 inhibitior	-	0.7169	71.69%
OATP1B1 inhibitior	-	0.3519	35.19%
OATP1B3 inhibitior	+	0.9539	95.39%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5543	55.43%
P-glycoprotein inhibitior	-	0.8462	84.62%
P-glycoprotein substrate	-	0.9137	91.37%
CYP3A4 substrate	-	0.6094	60.94%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.7886	78.86%
CYP3A4 inhibition	-	0.6427	64.27%
CYP2C9 inhibition	+	0.7829	78.29%
CYP2C19 inhibition	+	0.6659	66.59%
CYP2D6 inhibition	-	0.6701	67.01%
CYP1A2 inhibition	+	0.7395	73.95%
CYP2C8 inhibition	-	0.9001	90.01%
CYP inhibitory promiscuity	+	0.6916	69.16%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8023	80.23%
Carcinogenicity (trinary)	Non-required	0.6721	67.21%
Eye corrosion	-	0.9365	93.65%
Eye irritation	+	0.6744	67.44%
Skin irritation	+	0.4937	49.37%
Skin corrosion	-	0.6138	61.38%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4175	41.75%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	+	0.7096	70.96%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.6356	63.56%
Acute Oral Toxicity (c)	III	0.7597	75.97%
Estrogen receptor binding	+	0.9028	90.28%
Androgen receptor binding	+	0.5739	57.39%
Thyroid receptor binding	+	0.5512	55.12%
Glucocorticoid receptor binding	+	0.8109	81.09%
Aromatase binding	+	0.8026	80.26%
PPAR gamma	+	0.9112	91.12%
Honey bee toxicity	-	0.9393	93.93%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9936	99.36%

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	97.32%	91.11%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	96.37%	98.11%
CHEMBL2581	P07339	Cathepsin D	93.09%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.91%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	91.12%	91.49%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.83%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.54%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.51%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.84%	86.33%
CHEMBL4208	P20618	Proteasome component C5	84.80%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.15%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.15%	96.00%

Plants that contains it

• Chrysosplenium americanum
• Eriocapitella tomentosa
• Eritrichium sericeum
• Olea europaea
• Phlogacanthus tubiflorus
• Sabia japonica
• Woodsia manchuriensis

Cross-Links

• PubChem: 15229438
• NPASS: NPC251029