Secocycloheximide A

Details

• Internal ID: a5beba2b-2c94-4bc7-b3a6-b61b2a4d6e73
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: (3S)-5-amino-3-[(2E)-2-[(3S,5S)-3,5-dimethyl-2-oxocyclohexylidene]ethyl]-5-oxopentanoic acid
• InChI: InChI=1S/C15H23NO4/c1-9-5-10(2)15(20)12(6-9)4-3-11(7-13(16)17)8-14(18)19/h4,9-11H,3,5-8H2,1-2H3,(H2,16,17)(H,18,19)/b12-4+/t9-,10-,11-/m0/s1
• InChI Key: VUHCEJPYCQSKEW-PBVIGIQOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₃NO₄
• Molecular Weight: 281.35 g/mol
• Exact Mass: 281.16270821 g/mol
• Topological Polar Surface Area (TPSA): 97.50 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.90
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9530	95.30%
Caco-2	+	0.6172	61.72%
Blood Brain Barrier	+	0.5580	55.80%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7221	72.21%
OATP2B1 inhibitior	-	0.8533	85.33%
OATP1B1 inhibitior	+	0.9336	93.36%
OATP1B3 inhibitior	+	0.9440	94.40%
MATE1 inhibitior	-	0.8818	88.18%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8865	88.65%
P-glycoprotein inhibitior	-	0.9408	94.08%
P-glycoprotein substrate	-	0.6833	68.33%
CYP3A4 substrate	-	0.5134	51.34%
CYP2C9 substrate	-	0.7453	74.53%
CYP2D6 substrate	-	0.9005	90.05%
CYP3A4 inhibition	-	0.8553	85.53%
CYP2C9 inhibition	-	0.8306	83.06%
CYP2C19 inhibition	-	0.8274	82.74%
CYP2D6 inhibition	-	0.9081	90.81%
CYP1A2 inhibition	-	0.9147	91.47%
CYP2C8 inhibition	-	0.9470	94.70%
CYP inhibitory promiscuity	-	0.9302	93.02%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8150	81.50%
Carcinogenicity (trinary)	Non-required	0.5678	56.78%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.8983	89.83%
Skin irritation	-	0.7404	74.04%
Skin corrosion	-	0.9583	95.83%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5388	53.88%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.8650	86.50%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.7667	76.67%
Acute Oral Toxicity (c)	III	0.6006	60.06%
Estrogen receptor binding	-	0.4769	47.69%
Androgen receptor binding	-	0.5777	57.77%
Thyroid receptor binding	-	0.5731	57.31%
Glucocorticoid receptor binding	-	0.5419	54.19%
Aromatase binding	-	0.8709	87.09%
PPAR gamma	+	0.5880	58.80%
Honey bee toxicity	-	0.9312	93.12%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9239	92.39%

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	96.42%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.18%	90.17%
CHEMBL2581	P07339	Cathepsin D	93.14%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.03%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.24%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.37%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.69%	93.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.25%	89.34%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.39%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.28%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	82.15%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.29%	97.25%
CHEMBL299	P17252	Protein kinase C alpha	80.69%	98.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 38350872
• LOTUS: LTS0000349
• wikiData: Q77489345