Surinone B

Details

• Internal ID: afb6f59a-bfc1-4bdf-b5a6-08fcc001ef24
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: 2-(1-hydroxy-13-phenyltridecylidene)cyclohexane-1,3-dione
• InChI: InChI=1S/C25H36O3/c26-22(25-23(27)19-14-20-24(25)28)18-13-8-6-4-2-1-3-5-7-10-15-21-16-11-9-12-17-21/h9,11-12,16-17,26H,1-8,10,13-15,18-20H2
• InChI Key: GVOFTKCJGBPUCY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₆O₃
• Molecular Weight: 384.60 g/mol
• Exact Mass: 384.26644501 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 7.90
• Atomic LogP (AlogP): 6.65
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 13

Synonyms

• 2-(1-hydroxy-13-phenyltridecylidene)cyclohexane-1,3-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9921	99.21%
Caco-2	-	0.6432	64.32%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.9242	92.42%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.9225	92.25%
OATP1B3 inhibitior	+	0.9584	95.84%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.5203	52.03%
P-glycoprotein inhibitior	-	0.4715	47.15%
P-glycoprotein substrate	-	0.9177	91.77%
CYP3A4 substrate	-	0.5705	57.05%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8196	81.96%
CYP3A4 inhibition	-	0.6249	62.49%
CYP2C9 inhibition	-	0.7770	77.70%
CYP2C19 inhibition	-	0.6549	65.49%
CYP2D6 inhibition	-	0.9317	93.17%
CYP1A2 inhibition	-	0.9177	91.77%
CYP2C8 inhibition	-	0.8520	85.20%
CYP inhibitory promiscuity	-	0.8234	82.34%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8039	80.39%
Carcinogenicity (trinary)	Non-required	0.6464	64.64%
Eye corrosion	-	0.9795	97.95%
Eye irritation	+	0.8483	84.83%
Skin irritation	-	0.6160	61.60%
Skin corrosion	-	0.9684	96.84%
Ames mutagenesis	-	0.7854	78.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7583	75.83%
Micronuclear	-	0.8015	80.15%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.6138	61.38%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.7844	78.44%
Acute Oral Toxicity (c)	III	0.6059	60.59%
Estrogen receptor binding	+	0.6863	68.63%
Androgen receptor binding	-	0.6384	63.84%
Thyroid receptor binding	+	0.5947	59.47%
Glucocorticoid receptor binding	-	0.5722	57.22%
Aromatase binding	-	0.5242	52.42%
PPAR gamma	+	0.7116	71.16%
Honey bee toxicity	-	0.9507	95.07%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5872	58.72%
Fish aquatic toxicity	+	0.9744	97.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.51%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.40%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.01%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.28%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.11%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.97%	86.33%
CHEMBL5805	Q9NR97	Toll-like receptor 8	87.74%	96.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.45%	99.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.74%	94.62%

Plants that contains it

• Peperomia blanda

Cross-Links

• PubChem: 21579138
• LOTUS: LTS0111399
• wikiData: Q105021477