Vaginidin

Details

• Internal ID: 3f545929-ae56-446c-85fb-7ce98511548c
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Angular furanocoumarins
• IUPAC Name: [(8S,9R)-8-(2-hydroxypropan-2-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 3-methylbutanoate
• InChI: InChI=1S/C19H22O6/c1-10(2)9-14(21)25-17-15-12(23-18(17)19(3,4)22)7-5-11-6-8-13(20)24-16(11)15/h5-8,10,17-18,22H,9H2,1-4H3/t17-,18+/m1/s1
• InChI Key: VKTNFVWVAQYYBV-MSOLQXFVSA-N
• Popularity: 33 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₆
• Molecular Weight: 346.40 g/mol
• Exact Mass: 346.14163842 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.96
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• 31456-93-6
• XV163806

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9613	96.13%
Caco-2	+	0.5472	54.72%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7842	78.42%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9127	91.27%
OATP1B3 inhibitior	+	0.8421	84.21%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5453	54.53%
P-glycoprotein inhibitior	+	0.6460	64.60%
P-glycoprotein substrate	-	0.7198	71.98%
CYP3A4 substrate	+	0.5214	52.14%
CYP2C9 substrate	-	0.7983	79.83%
CYP2D6 substrate	-	0.8455	84.55%
CYP3A4 inhibition	-	0.7649	76.49%
CYP2C9 inhibition	-	0.6259	62.59%
CYP2C19 inhibition	-	0.7365	73.65%
CYP2D6 inhibition	-	0.8936	89.36%
CYP1A2 inhibition	-	0.7343	73.43%
CYP2C8 inhibition	-	0.7827	78.27%
CYP inhibitory promiscuity	-	0.7989	79.89%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.3958	39.58%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9360	93.60%
Skin irritation	-	0.8160	81.60%
Skin corrosion	-	0.9404	94.04%
Ames mutagenesis	-	0.5328	53.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.3637	36.37%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	+	0.5408	54.08%
skin sensitisation	-	0.7920	79.20%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.6930	69.30%
Acute Oral Toxicity (c)	III	0.5402	54.02%
Estrogen receptor binding	+	0.6675	66.75%
Androgen receptor binding	+	0.6807	68.07%
Thyroid receptor binding	-	0.5682	56.82%
Glucocorticoid receptor binding	+	0.7149	71.49%
Aromatase binding	+	0.5907	59.07%
PPAR gamma	+	0.5392	53.92%
Honey bee toxicity	-	0.8884	88.84%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
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
CHEMBL2581	P07339	Cathepsin D	96.08%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.14%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.64%	99.23%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	88.00%	95.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.74%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	86.62%	94.73%
CHEMBL4040	P28482	MAP kinase ERK2	86.53%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.89%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.27%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	82.18%	97.79%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.08%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.88%	96.95%

Plants that contains it

• Angelica edulis

Cross-Links

• PubChem: 12299857
• LOTUS: LTS0171786
• wikiData: Q104397565