[(E)-2-[(1S,2S,7S)-5-(hydroxymethyl)-2-(4-hydroxy-4-methylpentyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate

Details

• Internal ID: 7b5364af-d5a9-4b35-96d6-3fd5bb1e62fd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [(E)-2-[(1S,2S,7S)-5-(hydroxymethyl)-2-(4-hydroxy-4-methylpentyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
• InChI: InChI=1S/C25H38O6/c1-17(2)14-22(28)31-13-9-21-20(15-18(3)27)23(29)19(16-26)8-12-25(21,6)11-7-10-24(4,5)30/h8-9,13-14,20-21,26,30H,7,10-12,15-16H2,1-6H3/b13-9+/t20-,21-,25-/m0/s1
• InChI Key: FETXKYCZYPJEEX-BULSRQFCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₈O₆
• Molecular Weight: 434.60 g/mol
• Exact Mass: 434.26683893 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 4.06
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9657	96.57%
Caco-2	-	0.5435	54.35%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8618	86.18%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.8773	87.73%
OATP1B3 inhibitior	+	0.8803	88.03%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5525	55.25%
BSEP inhibitior	+	0.9759	97.59%
P-glycoprotein inhibitior	+	0.6446	64.46%
P-glycoprotein substrate	+	0.5730	57.30%
CYP3A4 substrate	+	0.6750	67.50%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9125	91.25%
CYP3A4 inhibition	-	0.7122	71.22%
CYP2C9 inhibition	-	0.5728	57.28%
CYP2C19 inhibition	-	0.8269	82.69%
CYP2D6 inhibition	-	0.9235	92.35%
CYP1A2 inhibition	-	0.7684	76.84%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.9523	95.23%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8528	85.28%
Carcinogenicity (trinary)	Non-required	0.6749	67.49%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.9548	95.48%
Skin irritation	-	0.6497	64.97%
Skin corrosion	-	0.9760	97.60%
Ames mutagenesis	-	0.5354	53.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5297	52.97%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.7735	77.35%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.6531	65.31%
Acute Oral Toxicity (c)	III	0.4472	44.72%
Estrogen receptor binding	+	0.7128	71.28%
Androgen receptor binding	+	0.5493	54.93%
Thyroid receptor binding	+	0.5638	56.38%
Glucocorticoid receptor binding	+	0.8273	82.73%
Aromatase binding	+	0.6288	62.88%
PPAR gamma	+	0.5581	55.81%
Honey bee toxicity	-	0.7572	75.72%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9809	98.09%

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	97.06%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.80%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.92%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.92%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.85%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.81%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.77%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	86.84%	97.79%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.47%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.74%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.13%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.47%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.47%	91.07%

Plants that contains it

• Viburnum odoratissimum
• Viburnum odoratissimum var. awabuki

Cross-Links

• PubChem: 154497664
• LOTUS: LTS0056185
• wikiData: Q104994196