Albiducin B

Details

• Internal ID: 38750a96-34cb-48ee-b107-c73762c06957
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzaldehydes > Hydroxybenzaldehydes
• IUPAC Name: 2-hydroxy-6-[(1E,3E)-nona-1,3-dienyl]benzaldehyde
• InChI: InChI=1S/C16H20O2/c1-2-3-4-5-6-7-8-10-14-11-9-12-16(18)15(14)13-17/h6-13,18H,2-5H2,1H3/b7-6+,10-8+
• InChI Key: UMWFWWKJDGOHHN-LQPGMRSMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₂
• Molecular Weight: 244.33 g/mol
• Exact Mass: 244.146329876 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 4.35
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7851	78.51%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6564	65.64%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7905	79.05%
OATP1B3 inhibitior	+	0.9629	96.29%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.4873	48.73%
P-glycoprotein inhibitior	-	0.9252	92.52%
P-glycoprotein substrate	-	0.7317	73.17%
CYP3A4 substrate	-	0.5531	55.31%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	-	0.8078	80.78%
CYP3A4 inhibition	-	0.8176	81.76%
CYP2C9 inhibition	-	0.8307	83.07%
CYP2C19 inhibition	+	0.5209	52.09%
CYP2D6 inhibition	-	0.8276	82.76%
CYP1A2 inhibition	+	0.8354	83.54%
CYP2C8 inhibition	-	0.5942	59.42%
CYP inhibitory promiscuity	+	0.5457	54.57%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7011	70.11%
Carcinogenicity (trinary)	Non-required	0.6263	62.63%
Eye corrosion	+	0.5000	50.00%
Eye irritation	+	0.8950	89.50%
Skin irritation	+	0.7708	77.08%
Skin corrosion	-	0.7023	70.23%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4481	44.81%
Micronuclear	-	0.9151	91.51%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	+	0.9063	90.63%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	0.7251	72.51%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.5716	57.16%
Acute Oral Toxicity (c)	III	0.8087	80.87%
Estrogen receptor binding	+	0.9107	91.07%
Androgen receptor binding	+	0.5482	54.82%
Thyroid receptor binding	+	0.6438	64.38%
Glucocorticoid receptor binding	+	0.5477	54.77%
Aromatase binding	+	0.7974	79.74%
PPAR gamma	+	0.9190	91.90%
Honey bee toxicity	-	0.9860	98.60%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6253	62.53%
Fish aquatic toxicity	+	0.9939	99.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.37%	98.95%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	98.00%	98.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.03%	95.56%
CHEMBL230	P35354	Cyclooxygenase-2	95.87%	89.63%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.80%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	92.72%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.54%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.66%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.18%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.21%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.17%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.23%	93.56%
CHEMBL1781	P11387	DNA topoisomerase I	82.97%	97.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.66%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.15%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589511
• LOTUS: LTS0196276
• wikiData: Q105275792