Enokipodin E

Details

• Internal ID: 18762ace-48b5-4d80-a549-069427af5353
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (4S,6S)-4,6-dihydroxy-6-methyl-3-[(1R)-1,2,2-trimethyl-3-oxocyclopentyl]cyclohex-2-en-1-one
• InChI: InChI=1S/C15H22O4/c1-13(2)11(17)5-6-14(13,3)9-7-12(18)15(4,19)8-10(9)16/h7,10,16,19H,5-6,8H2,1-4H3/t10-,14+,15-/m0/s1
• InChI Key: DRAQVCXXTQYINA-VQISRLSMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 1.39
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9686	96.86%
Caco-2	+	0.7502	75.02%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7458	74.58%
OATP2B1 inhibitior	-	0.8530	85.30%
OATP1B1 inhibitior	+	0.9433	94.33%
OATP1B3 inhibitior	+	0.9298	92.98%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.7045	70.45%
P-glycoprotein inhibitior	-	0.9495	94.95%
P-glycoprotein substrate	-	0.8888	88.88%
CYP3A4 substrate	+	0.5250	52.50%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	-	0.8744	87.44%
CYP3A4 inhibition	-	0.8901	89.01%
CYP2C9 inhibition	-	0.7838	78.38%
CYP2C19 inhibition	-	0.8175	81.75%
CYP2D6 inhibition	-	0.9272	92.72%
CYP1A2 inhibition	-	0.8679	86.79%
CYP2C8 inhibition	-	0.9102	91.02%
CYP inhibitory promiscuity	-	0.9189	91.89%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.8828	88.28%
Carcinogenicity (trinary)	Non-required	0.6357	63.57%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.8254	82.54%
Skin irritation	+	0.5641	56.41%
Skin corrosion	-	0.9222	92.22%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6148	61.48%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.5949	59.49%
skin sensitisation	-	0.6342	63.42%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.5248	52.48%
Acute Oral Toxicity (c)	I	0.4337	43.37%
Estrogen receptor binding	+	0.5525	55.25%
Androgen receptor binding	-	0.4896	48.96%
Thyroid receptor binding	+	0.5667	56.67%
Glucocorticoid receptor binding	+	0.5801	58.01%
Aromatase binding	-	0.6642	66.42%
PPAR gamma	-	0.7800	78.00%
Honey bee toxicity	-	0.8854	88.54%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9571	95.71%

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	93.92%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	92.75%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.08%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.02%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.93%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.57%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.19%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.61%	100.00%
CHEMBL2581	P07339	Cathepsin D	83.49%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	82.52%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.25%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101560068
• LOTUS: LTS0153974
• wikiData: Q77568770