Sorbicillinol

Details

• Internal ID: 09dc6d5f-a444-4804-b947-50e5bbcdda92
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Acyloins
• IUPAC Name: (6S)-4-[(2E,4E)-hexa-2,4-dienoyl]-3,6-dihydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one
• InChI: InChI=1S/C14H16O4/c1-4-5-6-7-11(15)10-8-14(3,18)13(17)9(2)12(10)16/h4-8,16,18H,1-3H3/b5-4+,7-6+/t14-/m0/s1
• InChI Key: SJEYUYPBCPRFNM-WQWHYOKSSA-N
• Popularity: 22 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₄
• Molecular Weight: 248.27 g/mol
• Exact Mass: 248.10485899 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.78
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• SCHEMBL20199920
• (S)-4-((2E,4E)-hexa-2,4-dienoyl)-3,6-dihydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9715	97.15%
Caco-2	+	0.7707	77.07%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8291	82.91%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8946	89.46%
OATP1B3 inhibitior	+	0.9604	96.04%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7588	75.88%
P-glycoprotein inhibitior	-	0.9390	93.90%
P-glycoprotein substrate	-	0.9040	90.40%
CYP3A4 substrate	+	0.5270	52.70%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8857	88.57%
CYP3A4 inhibition	-	0.8940	89.40%
CYP2C9 inhibition	-	0.8891	88.91%
CYP2C19 inhibition	-	0.8784	87.84%
CYP2D6 inhibition	-	0.9061	90.61%
CYP1A2 inhibition	-	0.9097	90.97%
CYP2C8 inhibition	-	0.8116	81.16%
CYP inhibitory promiscuity	-	0.9030	90.30%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7104	71.04%
Carcinogenicity (trinary)	Non-required	0.5703	57.03%
Eye corrosion	-	0.9138	91.38%
Eye irritation	-	0.8330	83.30%
Skin irritation	+	0.5708	57.08%
Skin corrosion	-	0.8817	88.17%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6624	66.24%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	+	0.6270	62.70%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.5793	57.93%
Acute Oral Toxicity (c)	III	0.5219	52.19%
Estrogen receptor binding	+	0.5523	55.23%
Androgen receptor binding	+	0.5763	57.63%
Thyroid receptor binding	-	0.5505	55.05%
Glucocorticoid receptor binding	+	0.5723	57.23%
Aromatase binding	+	0.6506	65.06%
PPAR gamma	+	0.5566	55.66%
Honey bee toxicity	-	0.9599	95.99%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.8983	89.83%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.71%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.07%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.67%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.36%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.00%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.86%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.34%	89.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.87%	85.30%
CHEMBL1937	Q92769	Histone deacetylase 2	81.76%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.35%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102249972
• LOTUS: LTS0036873
• wikiData: Q77513698