Alliodorin

Details

• Internal ID: 06177acd-d8d2-446f-9663-4707caedb0de
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylated hydroquinones
• IUPAC Name: (2E,6E)-8-(2,5-dihydroxyphenyl)-2,6-dimethylocta-2,6-dienal
• SMILES (Canonical): CC(=CCC1=C(C=CC(=C1)O)O)CCC=C(C)C=O
• SMILES (Isomeric): C/C(=C\CC1=C(C=CC(=C1)O)O)/CC/C=C(\C)/C=O
• InChI: InChI=1S/C16H20O3/c1-12(4-3-5-13(2)11-17)6-7-14-10-15(18)8-9-16(14)19/h5-6,8-11,18-19H,3-4,7H2,1-2H3/b12-6+,13-5+
• InChI Key: SMWFREPIBWIJGX-YKNDAMCPSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₃
• Molecular Weight: 260.33 g/mol
• Exact Mass: 260.14124450 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.51
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• CHEMBL257343

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9969	99.69%
Caco-2	-	0.5178	51.78%
Blood Brain Barrier	-	0.5395	53.95%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.9193	91.93%
OATP2B1 inhibitior	-	0.8517	85.17%
OATP1B1 inhibitior	+	0.8973	89.73%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.4909	49.09%
P-glycoprotein inhibitior	-	0.9579	95.79%
P-glycoprotein substrate	-	0.8440	84.40%
CYP3A4 substrate	-	0.5719	57.19%
CYP2C9 substrate	-	0.5918	59.18%
CYP2D6 substrate	-	0.7975	79.75%
CYP3A4 inhibition	+	0.5892	58.92%
CYP2C9 inhibition	-	0.5359	53.59%
CYP2C19 inhibition	+	0.5481	54.81%
CYP2D6 inhibition	-	0.6335	63.35%
CYP1A2 inhibition	+	0.7978	79.78%
CYP2C8 inhibition	-	0.7632	76.32%
CYP inhibitory promiscuity	+	0.6517	65.17%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7562	75.62%
Carcinogenicity (trinary)	Non-required	0.6409	64.09%
Eye corrosion	-	0.9546	95.46%
Eye irritation	-	0.5148	51.48%
Skin irritation	-	0.6251	62.51%
Skin corrosion	-	0.8512	85.12%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5563	55.63%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	+	0.7263	72.63%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.6314	63.14%
Acute Oral Toxicity (c)	III	0.6243	62.43%
Estrogen receptor binding	+	0.8120	81.20%
Androgen receptor binding	+	0.5544	55.44%
Thyroid receptor binding	+	0.5512	55.12%
Glucocorticoid receptor binding	+	0.7944	79.44%
Aromatase binding	+	0.6247	62.47%
PPAR gamma	+	0.8131	81.31%
Honey bee toxicity	-	0.9157	91.57%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	98.08%	91.11%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	93.44%	93.10%
CHEMBL2581	P07339	Cathepsin D	92.76%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	92.71%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.31%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.68%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.96%	99.17%
CHEMBL4208	P20618	Proteasome component C5	87.96%	90.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.35%	90.24%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	85.33%	83.57%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.10%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.51%	99.15%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.84%	92.08%

Plants that contains it

• Cordia alliodora
• Cordia elaeagnoides
• Cordia fragrantissima
• Cordia globifera

Cross-Links

• PubChem: 11747343
• LOTUS: LTS0209808
• wikiData: Q104396572