Flemiphilippinin C

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	de5795aa-2c3c-476d-bc3f-96518b3f0fe0
Taxonomy	Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanones > 6-prenylated isoflavanones
IUPAC Name	5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one
SMILES (Canonical)	CC(=CCC1=C2C(=C(C3=C1OC=C(C3=O)C4=CC(=C(C=C4)O)OC)O)C=CC(O2)(C)C)C
SMILES (Isomeric)	CC(=CCC1=C2C(=C(C3=C1OC=C(C3=O)C4=CC(=C(C=C4)O)OC)O)C=CC(O2)(C)C)C
InChI	InChI=1S/C26H26O6/c1-14(2)6-8-17-24-16(10-11-26(3,4)32-24)22(28)21-23(29)18(13-31-25(17)21)15-7-9-19(27)20(12-15)30-5/h6-7,9-13,27-28H,8H2,1-5H3
InChI Key	QGXIIQMVACEMFG-UHFFFAOYSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

Top

Molecular Formula	C₂₆H₂₆O₆
Molecular Weight	434.50 g/mol
Exact Mass	434.17293854 g/mol
Topological Polar Surface Area (TPSA)	85.20 Å²
XlogP	5.80
Atomic LogP (AlogP)	5.57
H-Bond Acceptor	6
H-Bond Donor	2
Rotatable Bonds	4

Synonyms

Top

133830-92-9

7-(4'-Hydroxy-3'-methoxyphenyl)-5-hydroxy-2,2-dimethyl-10-prenyl-2H,6H-benzo-(1,2-b-5,4-b')dipyran-6-one

5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one

DTXSID80158391

2H,6H-Benzo(1,2-b:5,4-b')dipyran-6-one, 5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-10-(3-methyl-2-butenyl)-

2H,6H-Benzo(1,2-b:5,4-b')dipyran-6-one, 5-hydrozy-7-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-10-(3-methyl-2-butenyl)-

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9902	99.02%
Caco-2	-	0.5516	55.16%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7482	74.82%
OATP2B1 inhibitior	-	0.7148	71.48%
OATP1B1 inhibitior	+	0.9023	90.23%
OATP1B3 inhibitior	+	0.8082	80.82%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8880	88.80%
P-glycoprotein inhibitior	+	0.8148	81.48%
P-glycoprotein substrate	-	0.5902	59.02%
CYP3A4 substrate	+	0.6489	64.89%
CYP2C9 substrate	-	0.5948	59.48%
CYP2D6 substrate	-	0.8144	81.44%
CYP3A4 inhibition	-	0.7174	71.74%
CYP2C9 inhibition	+	0.7711	77.11%
CYP2C19 inhibition	+	0.9338	93.38%
CYP2D6 inhibition	-	0.7635	76.35%
CYP1A2 inhibition	-	0.7487	74.87%
CYP2C8 inhibition	+	0.7633	76.33%
CYP inhibitory promiscuity	+	0.8599	85.99%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5868	58.68%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.5561	55.61%
Skin irritation	-	0.7597	75.97%
Skin corrosion	-	0.9512	95.12%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4063	40.63%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	-	0.5198	51.98%
skin sensitisation	-	0.8039	80.39%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.7217	72.17%
Acute Oral Toxicity (c)	III	0.7357	73.57%
Estrogen receptor binding	+	0.9320	93.20%
Androgen receptor binding	+	0.7533	75.33%
Thyroid receptor binding	+	0.7016	70.16%
Glucocorticoid receptor binding	+	0.8861	88.61%
Aromatase binding	+	0.7120	71.20%
PPAR gamma	+	0.8426	84.26%
Honey bee toxicity	-	0.7131	71.31%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9855	98.55%

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.76%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.75%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.74%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.38%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.01%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.87%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.94%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	89.38%	94.75%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	89.20%	98.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.58%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.23%	85.14%
CHEMBL3922	P50579	Methionine aminopeptidase 2	87.38%	97.28%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.26%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	86.56%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.93%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.35%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.51%	86.92%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.10%	95.17%
CHEMBL4208	P20618	Proteasome component C5	81.90%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.27%	96.00%
CHEMBL1255126	O15151	Protein Mdm4	81.06%	90.20%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	80.96%	95.53%
CHEMBL1907	P15144	Aminopeptidase N	80.54%	93.31%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.18%	95.78%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.04%	92.62%

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.

Flemingia macrophylla