Neobyakangelicol

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	a5bffd34-1436-4bea-bd00-6ae21f6cb806
Taxonomy	Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens > 5-methoxypsoralens
IUPAC Name	9-(2-hydroxy-3-methylbut-3-enoxy)-4-methoxyfuro[3,2-g]chromen-7-one
SMILES (Canonical)	CC(=C)C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O
SMILES (Isomeric)	CC(=C)C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O
InChI	InChI=1S/C17H16O6/c1-9(2)12(18)8-22-17-15-11(6-7-21-15)14(20-3)10-4-5-13(19)23-16(10)17/h4-7,12,18H,1,8H2,2-3H3
InChI Key	UBAMGTKSOKGECF-UHFFFAOYSA-N
Popularity	6 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₁₇H₁₆O₆
Molecular Weight	316.30 g/mol
Exact Mass	316.09468823 g/mol
Topological Polar Surface Area (TPSA)	78.10 Å²
XlogP	2.90
Atomic LogP (AlogP)	2.86
H-Bond Acceptor	6
H-Bond Donor	1
Rotatable Bonds	5

Synonyms

Top

35214-82-5

CHEBI:80942

9-(2-hydroxy-3-methylbut-3-enoxy)-4-methoxyfuro[3,2-g]chromen-7-one

7H-Furo[3,2-g][1]benzopyran-7-one,9-[(2-hydroxy-3-methyl-3-butenyl)oxy]-4-methoxy-, (-)-

7H-Furo[3,2-g][1]benzopyran-7-one, 9-[[(2R)-2-hydroxy-3-methyl-3-butenyl]oxy]-4-methoxy- (9CI); 9-[[(2R)-2-hydroxy-3-methyl-3-buten-1-yl]oxy]-4-methoxy-7H-furo[3,2-g][1]benzopyran-7-one

Neobyakangelicin

9-(2-Hydroxy-3-methyl-3-butenyloxy)-4-methoxyfuro(3,2-g)chromen-7-one

9-(2-Hydroxy-3-methyl-3-butenyloxy)-4-methoxyfuro[3,2-g]chromen-7-one

MLS002472933

CHEMBL1699927

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9896	98.96%
Caco-2	+	0.5839	58.39%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6969	69.69%
OATP2B1 inhibitior	-	0.8642	86.42%
OATP1B1 inhibitior	+	0.9227	92.27%
OATP1B3 inhibitior	+	0.8059	80.59%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6722	67.22%
P-glycoprotein inhibitior	-	0.6505	65.05%
P-glycoprotein substrate	-	0.7421	74.21%
CYP3A4 substrate	+	0.5216	52.16%
CYP2C9 substrate	-	0.8377	83.77%
CYP2D6 substrate	-	0.8156	81.56%
CYP3A4 inhibition	+	0.7666	76.66%
CYP2C9 inhibition	-	0.8278	82.78%
CYP2C19 inhibition	+	0.5548	55.48%
CYP2D6 inhibition	-	0.6982	69.82%
CYP1A2 inhibition	-	0.5318	53.18%
CYP2C8 inhibition	-	0.6441	64.41%
CYP inhibitory promiscuity	+	0.5210	52.10%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6282	62.82%
Eye corrosion	-	0.9805	98.05%
Eye irritation	-	0.6371	63.71%
Skin irritation	-	0.7432	74.32%
Skin corrosion	-	0.9549	95.49%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6496	64.96%
Micronuclear	+	0.5692	56.92%
Hepatotoxicity	+	0.7500	75.00%
skin sensitisation	-	0.6227	62.27%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.8248	82.48%
Acute Oral Toxicity (c)	III	0.4086	40.86%
Estrogen receptor binding	+	0.7308	73.08%
Androgen receptor binding	+	0.6318	63.18%
Thyroid receptor binding	-	0.5112	51.12%
Glucocorticoid receptor binding	+	0.7574	75.74%
Aromatase binding	+	0.5511	55.11%
PPAR gamma	+	0.8421	84.21%
Honey bee toxicity	-	0.8154	81.54%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.9582	95.82%

Targets

Top

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.87%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.39%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.94%	85.14%
CHEMBL2581	P07339	Cathepsin D	96.55%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.89%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.06%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.81%	99.17%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	87.76%	94.03%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.31%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	85.65%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.96%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.77%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	84.34%	91.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.29%	96.00%
CHEMBL2535	P11166	Glucose transporter	80.08%	98.75%

Plants that contains it

Top

Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Angelica dahurica

Angelica dahurica var. formosana