Enokipodin G

Details

• Internal ID: 2e189b1e-506e-4b26-b69f-c577d6511558
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (6S)-6-hydroxy-3-[(1S,4R)-4-hydroxy-1,2,2-trimethylcyclopentyl]-6-methylcyclohex-2-en-1-one
• SMILES (Canonical): CC1(CC(CC1(C)C2=CC(=O)C(CC2)(C)O)O)C
• SMILES (Isomeric): C[C@@]1(CCC(=CC1=O)[C@]2(C[C@@H](CC2(C)C)O)C)O
• InChI: InChI=1S/C15H24O3/c1-13(2)8-11(16)9-14(13,3)10-5-6-15(4,18)12(17)7-10/h7,11,16,18H,5-6,8-9H2,1-4H3/t11-,14-,15+/m1/s1
• InChI Key: DRDMXAWECMDNIN-DFBGVHRSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.21
• H-Bond Acceptor: 3
• 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	+	0.9971	99.71%
Caco-2	+	0.9258	92.58%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8568	85.68%
OATP2B1 inhibitior	-	0.8512	85.12%
OATP1B1 inhibitior	+	0.9246	92.46%
OATP1B3 inhibitior	+	0.9473	94.73%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.7172	71.72%
P-glycoprotein inhibitior	-	0.9563	95.63%
P-glycoprotein substrate	-	0.8077	80.77%
CYP3A4 substrate	+	0.5598	55.98%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8778	87.78%
CYP3A4 inhibition	-	0.8917	89.17%
CYP2C9 inhibition	-	0.8660	86.60%
CYP2C19 inhibition	-	0.9092	90.92%
CYP2D6 inhibition	-	0.9455	94.55%
CYP1A2 inhibition	-	0.9153	91.53%
CYP2C8 inhibition	-	0.9625	96.25%
CYP inhibitory promiscuity	-	0.9027	90.27%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9228	92.28%
Carcinogenicity (trinary)	Non-required	0.5622	56.22%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.6893	68.93%
Skin irritation	+	0.5662	56.62%
Skin corrosion	-	0.9689	96.89%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8003	80.03%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.5337	53.37%
skin sensitisation	+	0.5618	56.18%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.6771	67.71%
Acute Oral Toxicity (c)	III	0.4237	42.37%
Estrogen receptor binding	-	0.5684	56.84%
Androgen receptor binding	+	0.6105	61.05%
Thyroid receptor binding	+	0.5619	56.19%
Glucocorticoid receptor binding	+	0.6435	64.35%
Aromatase binding	-	0.6563	65.63%
PPAR gamma	-	0.7694	76.94%
Honey bee toxicity	-	0.8703	87.03%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9790	97.90%

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	92.59%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.75%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.45%	97.25%
CHEMBL2581	P07339	Cathepsin D	89.49%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.46%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.07%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	85.68%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.09%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.87%	85.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.84%	82.69%
CHEMBL226	P30542	Adenosine A1 receptor	80.68%	95.93%
CHEMBL217	P14416	Dopamine D2 receptor	80.24%	95.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101560070
• LOTUS: LTS0185824
• wikiData: Q77494927