Enokipodin F

Details

• Internal ID: fa10c09c-c35a-4bf5-a251-3537a0d983e2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (6S)-6-hydroxy-6-methyl-3-[(1R)-1,2,2-trimethyl-3-oxocyclopentyl]cyclohex-2-en-1-one
• SMILES (Canonical): CC1(C(=O)CCC1(C)C2=CC(=O)C(CC2)(C)O)C
• SMILES (Isomeric): C[C@@]1(CCC(=O)C1(C)C)C2=CC(=O)[C@@](CC2)(C)O
• InChI: InChI=1S/C15H22O3/c1-13(2)11(16)6-7-14(13,3)10-5-8-15(4,18)12(17)9-10/h9,18H,5-8H2,1-4H3/t14-,15+/m1/s1
• InChI Key: HQVMGADEIIEFCF-CABCVRRESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.42
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• (6S)-6-hydroxy-6-methyl-3-[(1R)-1,2,2-trimethyl-3-oxocyclopentyl]cyclohex-2-en-1-one
• (6S)-6-hydroxy-6-methyl-3-((1R)-1,2,2-trimethyl-3-oxocyclopentyl)cyclohex-2-en-1-one
• RefChem:136970
• CHEBI:197873

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	+	0.9234	92.34%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8827	88.27%
OATP2B1 inhibitior	-	0.8530	85.30%
OATP1B1 inhibitior	+	0.9079	90.79%
OATP1B3 inhibitior	+	0.9371	93.71%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.6639	66.39%
P-glycoprotein inhibitior	-	0.9470	94.70%
P-glycoprotein substrate	-	0.9271	92.71%
CYP3A4 substrate	-	0.5066	50.66%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8843	88.43%
CYP3A4 inhibition	-	0.8837	88.37%
CYP2C9 inhibition	-	0.8851	88.51%
CYP2C19 inhibition	-	0.8845	88.45%
CYP2D6 inhibition	-	0.9430	94.30%
CYP1A2 inhibition	-	0.9449	94.49%
CYP2C8 inhibition	-	0.9308	93.08%
CYP inhibitory promiscuity	-	0.9518	95.18%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9228	92.28%
Carcinogenicity (trinary)	Non-required	0.5731	57.31%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.6596	65.96%
Skin irritation	+	0.6025	60.25%
Skin corrosion	-	0.9609	96.09%
Ames mutagenesis	-	0.7254	72.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5622	56.22%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.6771	67.71%
skin sensitisation	+	0.5394	53.94%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.6498	64.98%
Acute Oral Toxicity (c)	III	0.4782	47.82%
Estrogen receptor binding	-	0.5798	57.98%
Androgen receptor binding	+	0.5445	54.45%
Thyroid receptor binding	+	0.5238	52.38%
Glucocorticoid receptor binding	-	0.5240	52.40%
Aromatase binding	-	0.7082	70.82%
PPAR gamma	-	0.7590	75.90%
Honey bee toxicity	-	0.9393	93.93%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9845	98.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1937	Q92769	Histone deacetylase 2	90.74%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.55%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.15%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.97%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.67%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.14%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.02%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.86%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.74%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101560069
• LOTUS: LTS0106908
• wikiData: Q75056891