[4-(3-Methylbut-2-enyl)-3-oxo-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(12),4,9(13),10-tetraen-8-yl] acetate

Details

• Internal ID: 77aebde1-5905-44d7-8ed1-0887f93323b5
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: [4-(3-methylbut-2-enyl)-3-oxo-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(12),4,9(13),10-tetraen-8-yl] acetate
• InChI: InChI=1S/C18H18O5/c1-10(2)7-8-13-17-16-12(15(9-21-17)22-11(3)19)5-4-6-14(16)23-18(13)20/h4-7,15H,8-9H2,1-3H3
• InChI Key: VMRAYWKIOGDKBR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₅
• Molecular Weight: 314.30 g/mol
• Exact Mass: 314.11542367 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.30
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9852	98.52%
Caco-2	+	0.5680	56.80%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8128	81.28%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8861	88.61%
OATP1B3 inhibitior	+	0.8456	84.56%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7053	70.53%
P-glycoprotein inhibitior	+	0.7043	70.43%
P-glycoprotein substrate	-	0.6203	62.03%
CYP3A4 substrate	+	0.5769	57.69%
CYP2C9 substrate	-	0.6133	61.33%
CYP2D6 substrate	-	0.8522	85.22%
CYP3A4 inhibition	-	0.7318	73.18%
CYP2C9 inhibition	+	0.5627	56.27%
CYP2C19 inhibition	+	0.7889	78.89%
CYP2D6 inhibition	-	0.7980	79.80%
CYP1A2 inhibition	+	0.7799	77.99%
CYP2C8 inhibition	-	0.6891	68.91%
CYP inhibitory promiscuity	+	0.6644	66.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7249	72.49%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.7170	71.70%
Skin irritation	-	0.8163	81.63%
Skin corrosion	-	0.9665	96.65%
Ames mutagenesis	+	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6020	60.20%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	-	0.5073	50.73%
skin sensitisation	-	0.6647	66.47%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.7525	75.25%
Acute Oral Toxicity (c)	III	0.6260	62.60%
Estrogen receptor binding	+	0.8200	82.00%
Androgen receptor binding	+	0.6867	68.67%
Thyroid receptor binding	-	0.6623	66.23%
Glucocorticoid receptor binding	+	0.8549	85.49%
Aromatase binding	-	0.6118	61.18%
PPAR gamma	+	0.8284	82.84%
Honey bee toxicity	-	0.7529	75.29%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9965	99.65%

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	98.34%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.29%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	97.14%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.07%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	93.53%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.16%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.67%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.90%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.18%	85.14%
CHEMBL340	P08684	Cytochrome P450 3A4	83.40%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.97%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.79%	99.23%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	82.47%	96.39%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.71%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.06%	95.89%

Plants that contains it

• Bothriocline longipes

Cross-Links

• PubChem: 163049481
• LOTUS: LTS0193677
• wikiData: Q105289202