Epidihydropyriculol

Details

• Internal ID: 7cc91f90-c74d-4a5a-95ae-5e70b0107cad
• Taxonomy: Phenylpropanoids and polyketides > Cinnamyl alcohols
• IUPAC Name: (1E,3S,4S,5E)-1-[3-hydroxy-2-(hydroxymethyl)phenyl]hepta-1,5-diene-3,4-diol
• SMILES (Canonical): CC=CC(C(C=CC1=C(C(=CC=C1)O)CO)O)O
• SMILES (Isomeric): C/C=C/[C@@H]([C@H](/C=C/C1=C(C(=CC=C1)O)CO)O)O
• InChI: InChI=1S/C14H18O4/c1-2-4-13(17)14(18)8-7-10-5-3-6-12(16)11(10)9-15/h2-8,13-18H,9H2,1H3/b4-2+,8-7+/t13-,14-/m0/s1
• InChI Key: QCNHRELJZMEYCW-BUJAFJOKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₄
• Molecular Weight: 250.29 g/mol
• Exact Mass: 250.12050905 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.20
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9198	91.98%
Caco-2	-	0.5891	58.91%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6569	65.69%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7959	79.59%
OATP1B3 inhibitior	+	0.9805	98.05%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8838	88.38%
BSEP inhibitior	-	0.8611	86.11%
P-glycoprotein inhibitior	-	0.9471	94.71%
P-glycoprotein substrate	-	0.8170	81.70%
CYP3A4 substrate	-	0.5982	59.82%
CYP2C9 substrate	-	0.6095	60.95%
CYP2D6 substrate	-	0.7598	75.98%
CYP3A4 inhibition	-	0.7372	73.72%
CYP2C9 inhibition	-	0.8410	84.10%
CYP2C19 inhibition	-	0.9396	93.96%
CYP2D6 inhibition	-	0.9541	95.41%
CYP1A2 inhibition	+	0.6007	60.07%
CYP2C8 inhibition	-	0.8077	80.77%
CYP inhibitory promiscuity	-	0.6971	69.71%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8523	85.23%
Carcinogenicity (trinary)	Non-required	0.7209	72.09%
Eye corrosion	-	0.9523	95.23%
Eye irritation	-	0.6680	66.80%
Skin irritation	-	0.5557	55.57%
Skin corrosion	-	0.7346	73.46%
Ames mutagenesis	-	0.6437	64.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.7281	72.81%
Micronuclear	-	0.5519	55.19%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	+	0.8553	85.53%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.7278	72.78%
Acute Oral Toxicity (c)	III	0.7398	73.98%
Estrogen receptor binding	-	0.6220	62.20%
Androgen receptor binding	-	0.7507	75.07%
Thyroid receptor binding	-	0.5599	55.99%
Glucocorticoid receptor binding	-	0.7718	77.18%
Aromatase binding	-	0.5491	54.91%
PPAR gamma	+	0.6560	65.60%
Honey bee toxicity	-	0.9330	93.30%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.8671	86.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.55%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.28%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.10%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.39%	93.99%
CHEMBL3401	O75469	Pregnane X receptor	87.28%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.00%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.73%	96.09%
CHEMBL1907	P15144	Aminopeptidase N	85.59%	93.31%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.17%	96.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.81%	90.24%
CHEMBL1937	Q92769	Histone deacetylase 2	82.02%	94.75%

Plants that contains it

• Viola philippica

Cross-Links

• PubChem: 101614934
• NPASS: NPC231671
• LOTUS: LTS0031907
• wikiData: Q105218356