Speciosin T

Details

• Internal ID: 0ee0b466-04fd-451f-bb1f-73b5dee3d567
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (4S)-4-hydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]cyclohex-2-en-1-one
• InChI: InChI=1S/C11H16O3/c1-11(2,14)6-5-8-7-9(12)3-4-10(8)13/h5-7,10,13-14H,3-4H2,1-2H3/b6-5+/t10-/m0/s1
• InChI Key: CFHWJKSHYAZNGO-PORFMDCZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₃
• Molecular Weight: 196.24 g/mol
• Exact Mass: 196.109944368 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): 0.96
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9954	99.54%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.5605	56.05%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.9042	90.42%
OATP2B1 inhibitior	-	0.8595	85.95%
OATP1B1 inhibitior	+	0.9365	93.65%
OATP1B3 inhibitior	+	0.9739	97.39%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7069	70.69%
BSEP inhibitior	-	0.9119	91.19%
P-glycoprotein inhibitior	-	0.9716	97.16%
P-glycoprotein substrate	-	0.9182	91.82%
CYP3A4 substrate	-	0.5284	52.84%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8712	87.12%
CYP3A4 inhibition	-	0.8751	87.51%
CYP2C9 inhibition	-	0.8496	84.96%
CYP2C19 inhibition	-	0.8691	86.91%
CYP2D6 inhibition	-	0.9029	90.29%
CYP1A2 inhibition	-	0.9391	93.91%
CYP2C8 inhibition	-	0.9446	94.46%
CYP inhibitory promiscuity	-	0.8846	88.46%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8528	85.28%
Carcinogenicity (trinary)	Non-required	0.5704	57.04%
Eye corrosion	-	0.9285	92.85%
Eye irritation	+	0.8223	82.23%
Skin irritation	+	0.5208	52.08%
Skin corrosion	-	0.8759	87.59%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8426	84.26%
Micronuclear	-	0.8041	80.41%
Hepatotoxicity	+	0.5552	55.52%
skin sensitisation	+	0.8093	80.93%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.6388	63.88%
Acute Oral Toxicity (c)	III	0.7616	76.16%
Estrogen receptor binding	-	0.8791	87.91%
Androgen receptor binding	-	0.8225	82.25%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.5522	55.22%
Aromatase binding	-	0.9394	93.94%
PPAR gamma	-	0.6375	63.75%
Honey bee toxicity	-	0.9427	94.27%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.6466	64.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.77%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.54%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.09%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.41%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.67%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.46%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.83%	100.00%
CHEMBL1902	P62942	FK506-binding protein 1A	83.33%	97.05%
CHEMBL1871	P10275	Androgen Receptor	82.91%	96.43%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.86%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.78%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.10%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101798880
• LOTUS: LTS0202533
• wikiData: Q77566419