2-[4-(Hydroxymethyl)-2-methyl-2-(4-methylpent-3-enyl)-5-oxo-7-(2-oxopropyl)cyclohept-3-en-1-yl]ethenyl 3-methylbut-2-enoate

Details

• Internal ID: 31eddbcf-7b4d-4473-a92d-89078042dd91
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: 2-[4-(hydroxymethyl)-2-methyl-2-(4-methylpent-3-enyl)-5-oxo-7-(2-oxopropyl)cyclohept-3-en-1-yl]ethenyl 3-methylbut-2-enoate
• SMILES (Canonical): CC(=CCCC1(C=C(C(=O)CC(C1C=COC(=O)C=C(C)C)CC(=O)C)CO)C)C
• SMILES (Isomeric): CC(=CCCC1(C=C(C(=O)CC(C1C=COC(=O)C=C(C)C)CC(=O)C)CO)C)C
• InChI: InChI=1S/C25H36O5/c1-17(2)8-7-10-25(6)15-21(16-26)23(28)14-20(13-19(5)27)22(25)9-11-30-24(29)12-18(3)4/h8-9,11-12,15,20,22,26H,7,10,13-14,16H2,1-6H3
• InChI Key: HQVQHJKGXAFDKQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₆O₅
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.25627424 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.87
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9561	95.61%
Caco-2	+	0.5934	59.34%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8680	86.80%
OATP2B1 inhibitior	-	0.8592	85.92%
OATP1B1 inhibitior	+	0.8706	87.06%
OATP1B3 inhibitior	+	0.8718	87.18%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.9883	98.83%
P-glycoprotein inhibitior	+	0.7090	70.90%
P-glycoprotein substrate	+	0.5340	53.40%
CYP3A4 substrate	+	0.6476	64.76%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9087	90.87%
CYP3A4 inhibition	-	0.7799	77.99%
CYP2C9 inhibition	-	0.6413	64.13%
CYP2C19 inhibition	-	0.7942	79.42%
CYP2D6 inhibition	-	0.9078	90.78%
CYP1A2 inhibition	-	0.6447	64.47%
CYP2C8 inhibition	-	0.6351	63.51%
CYP inhibitory promiscuity	-	0.9425	94.25%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7750	77.50%
Carcinogenicity (trinary)	Non-required	0.6422	64.22%
Eye corrosion	-	0.9813	98.13%
Eye irritation	-	0.9411	94.11%
Skin irritation	-	0.5707	57.07%
Skin corrosion	-	0.9797	97.97%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6827	68.27%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.7252	72.52%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.5684	56.84%
Acute Oral Toxicity (c)	III	0.6106	61.06%
Estrogen receptor binding	+	0.6331	63.31%
Androgen receptor binding	-	0.5363	53.63%
Thyroid receptor binding	+	0.5636	56.36%
Glucocorticoid receptor binding	+	0.7751	77.51%
Aromatase binding	+	0.5604	56.04%
PPAR gamma	+	0.6057	60.57%
Honey bee toxicity	-	0.7044	70.44%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9837	98.37%

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	96.65%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.01%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.85%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.20%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.55%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.32%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.40%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.26%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.41%	97.09%

Plants that contains it

• Viburnum odoratissimum

Cross-Links

• PubChem: 163094166
• LOTUS: LTS0106337
• wikiData: Q105032455