Sordariol

Details

• Internal ID: 21b6ca0d-ad5f-4fee-a10f-01d285f19b93
• Taxonomy: Phenylpropanoids and polyketides > Cinnamyl alcohols
• IUPAC Name: (E,2R,3S)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-4-ene-2,3-diol
• InChI: InChI=1S/C12H16O4/c1-8(14)11(15)6-5-9-3-2-4-12(16)10(9)7-13/h2-6,8,11,13-16H,7H2,1H3/b6-5+/t8-,11+/m1/s1
• InChI Key: MCAIMPGCWVIODY-ZPTAOWOPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₄
• Molecular Weight: 224.25 g/mol
• Exact Mass: 224.10485899 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.64
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

• 115873-03-5
• trans-Sordariol
• 4-Pentene-2,3-diol, 5-(3-hydroxy-2-(hydroxymethyl)phenyl)-, (R*,S*-(E))-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9198	91.98%
Caco-2	+	0.6121	61.21%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6569	65.69%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8289	82.89%
OATP1B3 inhibitior	+	0.9805	98.05%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8838	88.38%
BSEP inhibitior	-	0.9162	91.62%
P-glycoprotein inhibitior	-	0.9731	97.31%
P-glycoprotein substrate	-	0.8478	84.78%
CYP3A4 substrate	-	0.6318	63.18%
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	-	0.8751	87.51%
CYP inhibitory promiscuity	-	0.6971	69.71%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8523	85.23%
Carcinogenicity (trinary)	Non-required	0.7209	72.09%
Eye corrosion	-	0.9523	95.23%
Eye irritation	-	0.5425	54.25%
Skin irritation	-	0.5557	55.57%
Skin corrosion	-	0.7346	73.46%
Ames mutagenesis	-	0.6737	67.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.7942	79.42%
Micronuclear	-	0.5519	55.19%
Hepatotoxicity	-	0.6073	60.73%
skin sensitisation	+	0.8553	85.53%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.7516	75.16%
Acute Oral Toxicity (c)	III	0.7398	73.98%
Estrogen receptor binding	-	0.7704	77.04%
Androgen receptor binding	-	0.7803	78.03%
Thyroid receptor binding	+	0.5463	54.63%
Glucocorticoid receptor binding	-	0.6535	65.35%
Aromatase binding	-	0.7544	75.44%
PPAR gamma	+	0.5331	53.31%
Honey bee toxicity	-	0.9415	94.15%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
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	97.35%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.58%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.17%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.07%	93.99%
CHEMBL1937	Q92769	Histone deacetylase 2	88.83%	94.75%
CHEMBL3401	O75469	Pregnane X receptor	87.57%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.31%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.05%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.89%	93.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.66%	96.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.57%	90.24%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	84.01%	97.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6443347
• LOTUS: LTS0003114
• wikiData: Q104395909