Sohirnone C

Details

• Internal ID: 772e525e-d9cd-4e3a-9159-a6de5d4b46af
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: (E)-1-(2,4,5-trihydroxy-3,6-dimethylphenyl)hex-4-en-1-one
• SMILES (Canonical): CC=CCCC(=O)C1=C(C(=C(C(=C1O)C)O)O)C
• SMILES (Isomeric): C/C=C/CCC(=O)C1=C(C(=C(C(=C1O)C)O)O)C
• InChI: InChI=1S/C14H18O4/c1-4-5-6-7-10(15)11-8(2)13(17)14(18)9(3)12(11)16/h4-5,16-18H,6-7H2,1-3H3/b5-4+
• InChI Key: KLQGVWIQLPTWBL-SNAWJCMRSA-N
• Popularity: 1 reference 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): 77.80 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.96
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

• CHEMBL448004
• (E)-1-(2,4,5-trihydroxy-3,6-dimethylphenyl)hex-4-en-1-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9166	91.66%
Caco-2	+	0.6039	60.39%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7455	74.55%
OATP2B1 inhibitior	-	0.8549	85.49%
OATP1B1 inhibitior	-	0.4261	42.61%
OATP1B3 inhibitior	+	0.9618	96.18%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7718	77.18%
P-glycoprotein inhibitior	-	0.9342	93.42%
P-glycoprotein substrate	-	0.9266	92.66%
CYP3A4 substrate	-	0.5909	59.09%
CYP2C9 substrate	-	0.7985	79.85%
CYP2D6 substrate	-	0.8355	83.55%
CYP3A4 inhibition	+	0.5271	52.71%
CYP2C9 inhibition	-	0.6496	64.96%
CYP2C19 inhibition	-	0.5750	57.50%
CYP2D6 inhibition	-	0.7960	79.60%
CYP1A2 inhibition	+	0.6845	68.45%
CYP2C8 inhibition	-	0.9572	95.72%
CYP inhibitory promiscuity	-	0.6773	67.73%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8134	81.34%
Carcinogenicity (trinary)	Non-required	0.7227	72.27%
Eye corrosion	-	0.9663	96.63%
Eye irritation	+	0.7016	70.16%
Skin irritation	-	0.5288	52.88%
Skin corrosion	-	0.7878	78.78%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4435	44.35%
Micronuclear	-	0.7541	75.41%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	+	0.6640	66.40%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.7512	75.12%
Acute Oral Toxicity (c)	III	0.7659	76.59%
Estrogen receptor binding	+	0.6602	66.02%
Androgen receptor binding	-	0.6538	65.38%
Thyroid receptor binding	-	0.5689	56.89%
Glucocorticoid receptor binding	+	0.7787	77.87%
Aromatase binding	-	0.6085	60.85%
PPAR gamma	+	0.5933	59.33%
Honey bee toxicity	-	0.9717	97.17%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9393	93.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.86%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.62%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.67%	96.09%
CHEMBL2581	P07339	Cathepsin D	83.15%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.41%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	81.65%	94.73%
CHEMBL4208	P20618	Proteasome component C5	81.37%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11299693
• LOTUS: LTS0203264
• wikiData: Q77561072