Zosteropenilline K

Details

• Internal ID: 450c4a31-21b9-42d9-a4d3-3d4099096c0b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (3S,4R,4aR,7S)-3-hydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-3-methyl-4,4a,5,6,7,8-hexahydronaphthalen-2-one
• InChI: InChI=1S/C15H22O5/c1-15(20)13(19)7-10-6-9(8-17)2-3-11(10)14(15)12(18)4-5-16/h7,9,11,14,16-17,20H,2-6,8H2,1H3/t9-,11-,14-,15+/m0/s1
• InChI Key: ZVVBHCPWACWQFB-LHAJWOIZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₅
• Molecular Weight: 282.33 g/mol
• Exact Mass: 282.14672380 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): 0.22
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9702	97.02%
Caco-2	+	0.5445	54.45%
Blood Brain Barrier	-	0.5360	53.60%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8937	89.37%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.8939	89.39%
OATP1B3 inhibitior	+	0.9429	94.29%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5081	50.81%
BSEP inhibitior	-	0.7636	76.36%
P-glycoprotein inhibitior	-	0.9375	93.75%
P-glycoprotein substrate	-	0.7727	77.27%
CYP3A4 substrate	+	0.5316	53.16%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8892	88.92%
CYP3A4 inhibition	-	0.8953	89.53%
CYP2C9 inhibition	-	0.8958	89.58%
CYP2C19 inhibition	-	0.8782	87.82%
CYP2D6 inhibition	-	0.9189	91.89%
CYP1A2 inhibition	-	0.8907	89.07%
CYP2C8 inhibition	-	0.6806	68.06%
CYP inhibitory promiscuity	-	0.9452	94.52%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6219	62.19%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.8979	89.79%
Skin irritation	-	0.6288	62.88%
Skin corrosion	-	0.9586	95.86%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4946	49.46%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5676	56.76%
skin sensitisation	-	0.8648	86.48%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.7476	74.76%
Acute Oral Toxicity (c)	III	0.6761	67.61%
Estrogen receptor binding	+	0.7368	73.68%
Androgen receptor binding	-	0.4815	48.15%
Thyroid receptor binding	+	0.5362	53.62%
Glucocorticoid receptor binding	+	0.7554	75.54%
Aromatase binding	-	0.6176	61.76%
PPAR gamma	-	0.6844	68.44%
Honey bee toxicity	-	0.9213	92.13%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.8775	87.75%

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	98.17%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.11%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.96%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.75%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.12%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.92%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.14%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.64%	94.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.42%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590435
• LOTUS: LTS0157779
• wikiData: Q105384681