2,5-dihydroxy-3-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzaldehyde

Details

• Internal ID: 9f2ac389-9bd9-44f4-af1e-8ce05c134684
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 2,5-dihydroxy-3-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzaldehyde
• InChI: InChI=1S/C27H38O4/c1-20(8-5-9-21(2)11-7-13-23(4)18-28)10-6-12-22(3)14-15-24-16-26(30)17-25(19-29)27(24)31/h9-10,13-14,16-17,19,28,30-31H,5-8,11-12,15,18H2,1-4H3/b20-10+,21-9+,22-14+,23-13+
• InChI Key: HGIIBFHOBBXWNR-QHBWFRILSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₈O₄
• Molecular Weight: 426.60 g/mol
• Exact Mass: 426.27700969 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 7.50
• Atomic LogP (AlogP): 6.57
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9924	99.24%
Caco-2	-	0.7396	73.96%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.9041	90.41%
OATP2B1 inhibitior	-	0.8554	85.54%
OATP1B1 inhibitior	+	0.7430	74.30%
OATP1B3 inhibitior	+	0.9077	90.77%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.5102	51.02%
BSEP inhibitior	+	0.9117	91.17%
P-glycoprotein inhibitior	+	0.7441	74.41%
P-glycoprotein substrate	-	0.8424	84.24%
CYP3A4 substrate	-	0.5173	51.73%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8160	81.60%
CYP3A4 inhibition	+	0.7832	78.32%
CYP2C9 inhibition	-	0.5772	57.72%
CYP2C19 inhibition	+	0.5667	56.67%
CYP2D6 inhibition	-	0.6789	67.89%
CYP1A2 inhibition	+	0.8844	88.44%
CYP2C8 inhibition	-	0.6667	66.67%
CYP inhibitory promiscuity	-	0.5916	59.16%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7750	77.50%
Carcinogenicity (trinary)	Non-required	0.7193	71.93%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.8507	85.07%
Skin irritation	-	0.7569	75.69%
Skin corrosion	-	0.9633	96.33%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6850	68.50%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.5780	57.80%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.4947	49.47%
Acute Oral Toxicity (c)	III	0.5626	56.26%
Estrogen receptor binding	+	0.7586	75.86%
Androgen receptor binding	+	0.5774	57.74%
Thyroid receptor binding	+	0.6324	63.24%
Glucocorticoid receptor binding	+	0.7892	78.92%
Aromatase binding	+	0.6384	63.84%
PPAR gamma	+	0.8306	83.06%
Honey bee toxicity	-	0.9344	93.44%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6234	62.34%
Fish aquatic toxicity	+	0.9974	99.74%

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	97.15%	91.11%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	96.76%	98.11%
CHEMBL2581	P07339	Cathepsin D	93.82%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.93%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.52%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	91.38%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.39%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.05%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	86.04%	92.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.34%	86.33%
CHEMBL4208	P20618	Proteasome component C5	83.72%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.70%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.70%	90.71%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.39%	93.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14683209
• LOTUS: LTS0196599
• wikiData: Q105027768