Speciosin K

Details

• Internal ID: 1978c683-8e49-4dd0-9868-e15d0ee8c030
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: (4S)-4-hydroxy-3-(3-hydroxy-3-methylbut-1-enyl)-2-(3-methylbut-2-enyl)cyclohex-2-en-1-one
• InChI: InChI=1S/C16H24O3/c1-11(2)5-6-12-13(9-10-16(3,4)19)15(18)8-7-14(12)17/h5,9-10,15,18-19H,6-8H2,1-4H3/t15-/m0/s1
• InChI Key: RTSLFDJEKOAUBR-HNNXBMFYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₃
• Molecular Weight: 264.36 g/mol
• Exact Mass: 264.17254462 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.69
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9953	99.53%
Caco-2	+	0.7208	72.08%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.9059	90.59%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.9469	94.69%
OATP1B3 inhibitior	+	0.9716	97.16%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.8064	80.64%
P-glycoprotein inhibitior	-	0.9407	94.07%
P-glycoprotein substrate	-	0.8758	87.58%
CYP3A4 substrate	+	0.5293	52.93%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8712	87.12%
CYP3A4 inhibition	-	0.8357	83.57%
CYP2C9 inhibition	-	0.8315	83.15%
CYP2C19 inhibition	-	0.7784	77.84%
CYP2D6 inhibition	-	0.9079	90.79%
CYP1A2 inhibition	-	0.9377	93.77%
CYP2C8 inhibition	-	0.9198	91.98%
CYP inhibitory promiscuity	-	0.8019	80.19%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9028	90.28%
Carcinogenicity (trinary)	Non-required	0.6644	66.44%
Eye corrosion	-	0.9768	97.68%
Eye irritation	-	0.5662	56.62%
Skin irritation	-	0.5254	52.54%
Skin corrosion	-	0.9688	96.88%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7072	70.72%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	+	0.7135	71.35%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.4809	48.09%
Acute Oral Toxicity (c)	III	0.7201	72.01%
Estrogen receptor binding	-	0.8020	80.20%
Androgen receptor binding	-	0.8318	83.18%
Thyroid receptor binding	+	0.6455	64.55%
Glucocorticoid receptor binding	+	0.6422	64.22%
Aromatase binding	-	0.6979	69.79%
PPAR gamma	+	0.6292	62.92%
Honey bee toxicity	-	0.8705	87.05%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9575	95.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.00%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.19%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.44%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.66%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.01%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.74%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.45%	85.14%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	82.18%	92.68%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.08%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.26%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	80.66%	94.73%
CHEMBL1977	P11473	Vitamin D receptor	80.31%	99.43%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.29%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586935
• LOTUS: LTS0182449
• wikiData: Q77517640