6-Prop-2-enylfuro[3,2-g]chromen-7-one

Details

• Internal ID: 5569aedd-b97c-4c53-9ad2-481b88e24e68
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens
• IUPAC Name: 6-prop-2-enylfuro[3,2-g]chromen-7-one
• SMILES (Canonical): C=CCC1=CC2=C(C=C3C(=C2)C=CO3)OC1=O
• SMILES (Isomeric): C=CCC1=CC2=C(C=C3C(=C2)C=CO3)OC1=O
• InChI: InChI=1S/C14H10O3/c1-2-3-10-7-11-6-9-4-5-16-12(9)8-13(11)17-14(10)15/h2,4-8H,1,3H2
• InChI Key: IMATVXLXCKEXPA-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₀O₃
• Molecular Weight: 226.23 g/mol
• Exact Mass: 226.062994177 g/mol
• Topological Polar Surface Area (TPSA): 39.40 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.27
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9953	99.53%
Caco-2	+	0.7895	78.95%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6614	66.14%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9146	91.46%
OATP1B3 inhibitior	+	0.9714	97.14%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.5533	55.33%
P-glycoprotein inhibitior	-	0.8757	87.57%
P-glycoprotein substrate	-	0.8971	89.71%
CYP3A4 substrate	-	0.6221	62.21%
CYP2C9 substrate	-	0.6500	65.00%
CYP2D6 substrate	-	0.8043	80.43%
CYP3A4 inhibition	+	0.8577	85.77%
CYP2C9 inhibition	+	0.6993	69.93%
CYP2C19 inhibition	+	0.8456	84.56%
CYP2D6 inhibition	-	0.6864	68.64%
CYP1A2 inhibition	+	0.6951	69.51%
CYP2C8 inhibition	-	0.7944	79.44%
CYP inhibitory promiscuity	+	0.7535	75.35%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4139	41.39%
Eye corrosion	-	0.9570	95.70%
Eye irritation	-	0.5462	54.62%
Skin irritation	+	0.6528	65.28%
Skin corrosion	-	0.9491	94.91%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5162	51.62%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.7875	78.75%
skin sensitisation	+	0.5270	52.70%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.4747	47.47%
Acute Oral Toxicity (c)	II	0.6223	62.23%
Estrogen receptor binding	+	0.6355	63.55%
Androgen receptor binding	+	0.6734	67.34%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6246	62.46%
Aromatase binding	+	0.9254	92.54%
PPAR gamma	+	0.7420	74.20%
Honey bee toxicity	-	0.7794	77.94%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9889	98.89%

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	95.69%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.25%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	89.39%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.18%	86.33%
CHEMBL4530	P00488	Coagulation factor XIII	85.03%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.08%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.80%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.17%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	80.22%	91.49%

Plants that contains it

• Clausena lansium

Cross-Links

• PubChem: 163014791
• LOTUS: LTS0207461
• wikiData: Q105115567