Rezishanone D

Details

• Internal ID: f1031bcb-81b8-45a3-8d8f-de17cb51c2c7
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (1R,3S,4S)-7-ethoxy-5-[(E)-hex-4-enoyl]-3,6-dihydroxy-1,3-dimethylbicyclo[2.2.2]oct-5-en-2-one
• InChI: InChI=1S/C18H26O5/c1-5-7-8-9-12(19)14-11-10-13(23-6-2)17(3,15(14)20)16(21)18(11,4)22/h5,7,11,13,20,22H,6,8-10H2,1-4H3/b7-5+/t11-,13?,17+,18-/m0/s1
• InChI Key: YIEIUNLELXQYRP-BDLBYSBYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₆O₅
• Molecular Weight: 322.40 g/mol
• Exact Mass: 322.17802393 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.49
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9857	98.57%
Caco-2	+	0.7155	71.55%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.9051	90.51%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.8513	85.13%
OATP1B3 inhibitior	+	0.9445	94.45%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5483	54.83%
BSEP inhibitior	+	0.5570	55.70%
P-glycoprotein inhibitior	-	0.7938	79.38%
P-glycoprotein substrate	-	0.7066	70.66%
CYP3A4 substrate	+	0.6205	62.05%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8861	88.61%
CYP3A4 inhibition	-	0.8588	85.88%
CYP2C9 inhibition	-	0.8341	83.41%
CYP2C19 inhibition	-	0.8285	82.85%
CYP2D6 inhibition	-	0.8627	86.27%
CYP1A2 inhibition	-	0.8541	85.41%
CYP2C8 inhibition	-	0.8239	82.39%
CYP inhibitory promiscuity	-	0.8518	85.18%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9723	97.23%
Carcinogenicity (trinary)	Non-required	0.6602	66.02%
Eye corrosion	-	0.9918	99.18%
Eye irritation	-	0.9405	94.05%
Skin irritation	-	0.5833	58.33%
Skin corrosion	-	0.9711	97.11%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7597	75.97%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8527	85.27%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.6520	65.20%
Acute Oral Toxicity (c)	III	0.4912	49.12%
Estrogen receptor binding	+	0.5690	56.90%
Androgen receptor binding	-	0.5972	59.72%
Thyroid receptor binding	-	0.5502	55.02%
Glucocorticoid receptor binding	+	0.7330	73.30%
Aromatase binding	-	0.5337	53.37%
PPAR gamma	+	0.6748	67.48%
Honey bee toxicity	-	0.7773	77.73%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9893	98.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.55%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.98%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.69%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.85%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.31%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	85.56%	94.75%
CHEMBL2581	P07339	Cathepsin D	83.42%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.45%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.57%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.60%	91.19%
CHEMBL5255	O00206	Toll-like receptor 4	80.59%	92.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11381687
• LOTUS: LTS0126410
• wikiData: Q77377701