enokipodin D

Details

• Internal ID: 426d3522-8b5b-4275-a4e9-aaac32d052b2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-[(1S,5R)-5-hydroxy-1,2,2-trimethyl-3-oxocyclopentyl]-5-methylcyclohexa-2,5-diene-1,4-dione
• SMILES (Canonical): CC1=CC(=O)C(=CC1=O)C2(C(CC(=O)C2(C)C)O)C
• SMILES (Isomeric): CC1=CC(=O)C(=CC1=O)[C@]2([C@@H](CC(=O)C2(C)C)O)C
• InChI: InChI=1S/C15H18O4/c1-8-5-11(17)9(6-10(8)16)15(4)13(19)7-12(18)14(15,2)3/h5-6,13,19H,7H2,1-4H3/t13-,15+/m1/s1
• InChI Key: DBTMIHPJDPGOCQ-HIFRSBDPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 71.40 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.38
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 359701-29-4
• CHEMBL470896
• CHEBI:174463
• DTXSID901318063
• 2-[(1S,5R)-5-hydroxy-1,2,2-trimethyl-3-oxocyclopentyl]-5-methylcyclohexa-2,5-diene-1,4-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9944	99.44%
Caco-2	+	0.6840	68.40%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8030	80.30%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9459	94.59%
OATP1B3 inhibitior	+	0.9408	94.08%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7985	79.85%
P-glycoprotein inhibitior	-	0.9688	96.88%
P-glycoprotein substrate	-	0.8195	81.95%
CYP3A4 substrate	+	0.5103	51.03%
CYP2C9 substrate	-	0.7735	77.35%
CYP2D6 substrate	-	0.8594	85.94%
CYP3A4 inhibition	-	0.9045	90.45%
CYP2C9 inhibition	-	0.8431	84.31%
CYP2C19 inhibition	-	0.8090	80.90%
CYP2D6 inhibition	-	0.9487	94.87%
CYP1A2 inhibition	-	0.9110	91.10%
CYP2C8 inhibition	-	0.9535	95.35%
CYP inhibitory promiscuity	-	0.9162	91.62%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7666	76.66%
Carcinogenicity (trinary)	Non-required	0.5776	57.76%
Eye corrosion	-	0.9738	97.38%
Eye irritation	-	0.7874	78.74%
Skin irritation	+	0.5450	54.50%
Skin corrosion	-	0.9109	91.09%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5933	59.33%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	+	0.6783	67.83%
skin sensitisation	+	0.5655	56.55%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.7092	70.92%
Acute Oral Toxicity (c)	III	0.5428	54.28%
Estrogen receptor binding	+	0.5394	53.94%
Androgen receptor binding	+	0.5852	58.52%
Thyroid receptor binding	-	0.5900	59.00%
Glucocorticoid receptor binding	-	0.6269	62.69%
Aromatase binding	-	0.6390	63.90%
PPAR gamma	+	0.5376	53.76%
Honey bee toxicity	-	0.9293	92.93%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9357	93.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.43%	85.14%
CHEMBL1937	Q92769	Histone deacetylase 2	90.88%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.32%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.08%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.42%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.11%	96.09%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	85.88%	86.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.25%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.74%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10901419
• LOTUS: LTS0107444
• wikiData: Q104974840