Epoxynemanione A

Details

• Internal ID: 57925fda-d678-4256-872d-20e108daab02
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1S,6S)-9-ethyl-7,10-dihydroxy-2,11-dioxatricyclo[4.4.1.01,6]undec-3-en-5-one
• InChI: InChI=1S/C11H14O5/c1-2-6-5-8(13)10-7(12)3-4-15-11(10,16-10)9(6)14/h3-4,6,8-9,13-14H,2,5H2,1H3/t6?,8?,9?,10-,11+/m1/s1
• InChI Key: BYPVWQDJBWXOCP-BZLDDLLTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₅
• Molecular Weight: 226.23 g/mol
• Exact Mass: 226.08412354 g/mol
• Topological Polar Surface Area (TPSA): 79.30 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): -0.28
• H-Bond Acceptor: 5
• 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	+	0.9605	96.05%
Caco-2	+	0.5377	53.77%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5381	53.81%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.9285	92.85%
OATP1B3 inhibitior	+	0.9350	93.50%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9126	91.26%
P-glycoprotein inhibitior	-	0.9777	97.77%
P-glycoprotein substrate	-	0.7742	77.42%
CYP3A4 substrate	-	0.5188	51.88%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8435	84.35%
CYP3A4 inhibition	-	0.8341	83.41%
CYP2C9 inhibition	-	0.9225	92.25%
CYP2C19 inhibition	-	0.8790	87.90%
CYP2D6 inhibition	-	0.9397	93.97%
CYP1A2 inhibition	-	0.9242	92.42%
CYP2C8 inhibition	-	0.9291	92.91%
CYP inhibitory promiscuity	-	0.9377	93.77%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5647	56.47%
Eye corrosion	-	0.9854	98.54%
Eye irritation	-	0.9546	95.46%
Skin irritation	-	0.6116	61.16%
Skin corrosion	-	0.8700	87.00%
Ames mutagenesis	-	0.5470	54.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.8311	83.11%
Micronuclear	-	0.5541	55.41%
Hepatotoxicity	+	0.6158	61.58%
skin sensitisation	-	0.7690	76.90%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.4584	45.84%
Acute Oral Toxicity (c)	III	0.3825	38.25%
Estrogen receptor binding	+	0.8218	82.18%
Androgen receptor binding	+	0.5786	57.86%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.5599	55.99%
Aromatase binding	-	0.5374	53.74%
PPAR gamma	+	0.5441	54.41%
Honey bee toxicity	-	0.9113	91.13%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.7639	76.39%

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	95.25%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.81%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.35%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.29%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	87.27%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	87.15%	90.17%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.22%	96.61%
CHEMBL2581	P07339	Cathepsin D	85.10%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.67%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.22%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.79%	85.14%
CHEMBL255	P29275	Adenosine A2b receptor	80.02%	98.59%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590820
• LOTUS: LTS0098690
• wikiData: Q104949680