1'-Ethenyl-3'-(4-hydroxy-6-methyl-3-oxohept-5-en-2-yl)-7-methoxy-1'-methylspiro[chromene-3,2'-cyclopentane]-2,4-dione

Details

• Internal ID: bc77a9c3-2658-447e-9836-234e0538226c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 1'-ethenyl-3'-(4-hydroxy-6-methyl-3-oxohept-5-en-2-yl)-7-methoxy-1'-methylspiro[chromene-3,2'-cyclopentane]-2,4-dione
• InChI: InChI=1S/C25H30O6/c1-7-24(5)11-10-18(15(4)21(27)19(26)12-14(2)3)25(24)22(28)17-9-8-16(30-6)13-20(17)31-23(25)29/h7-9,12-13,15,18-19,26H,1,10-11H2,2-6H3
• InChI Key: NOGAHNFBOPPWOG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₀O₆
• Molecular Weight: 426.50 g/mol
• Exact Mass: 426.20423867 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 3.92
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9827	98.27%
Caco-2	-	0.5259	52.59%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6737	67.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8700	87.00%
OATP1B3 inhibitior	+	0.8308	83.08%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8475	84.75%
P-glycoprotein inhibitior	+	0.7244	72.44%
P-glycoprotein substrate	-	0.5600	56.00%
CYP3A4 substrate	+	0.6680	66.80%
CYP2C9 substrate	-	0.8047	80.47%
CYP2D6 substrate	-	0.8210	82.10%
CYP3A4 inhibition	-	0.5819	58.19%
CYP2C9 inhibition	-	0.5389	53.89%
CYP2C19 inhibition	+	0.5268	52.68%
CYP2D6 inhibition	-	0.8069	80.69%
CYP1A2 inhibition	+	0.6275	62.75%
CYP2C8 inhibition	+	0.5658	56.58%
CYP inhibitory promiscuity	-	0.7575	75.75%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6318	63.18%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.9259	92.59%
Skin irritation	-	0.6912	69.12%
Skin corrosion	-	0.9263	92.63%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6219	62.19%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.6041	60.41%
skin sensitisation	-	0.7256	72.56%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7357	73.57%
Acute Oral Toxicity (c)	III	0.4976	49.76%
Estrogen receptor binding	+	0.7432	74.32%
Androgen receptor binding	+	0.7708	77.08%
Thyroid receptor binding	+	0.7458	74.58%
Glucocorticoid receptor binding	+	0.8182	81.82%
Aromatase binding	+	0.6653	66.53%
PPAR gamma	+	0.7027	70.27%
Honey bee toxicity	-	0.7091	70.91%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9920	99.20%

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	99.70%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.91%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.85%	96.09%
CHEMBL240	Q12809	HERG	94.96%	89.76%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.87%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.14%	95.89%
CHEMBL4208	P20618	Proteasome component C5	91.89%	90.00%
CHEMBL340	P08684	Cytochrome P450 3A4	90.49%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.18%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.65%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.63%	97.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.28%	91.07%
CHEMBL1907	P15144	Aminopeptidase N	87.79%	93.31%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.71%	92.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.62%	95.89%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.03%	94.80%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.59%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.79%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.76%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.96%	96.77%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.13%	90.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.91%	97.25%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.46%	91.03%
CHEMBL2535	P11166	Glucose transporter	82.10%	98.75%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.56%	93.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	80.18%	99.18%

Plants that contains it

• Ferula ammoniacum

Cross-Links

• PubChem: 73657048
• LOTUS: LTS0209164
• wikiData: Q105182568