Ficifolinol

Details

• Internal ID: ce761160-31d1-47bf-882d-ae36766b645f
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
• IUPAC Name: 2,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
• InChI: InChI=1S/C25H28O4/c1-14(2)5-7-16-9-18-20-13-28-23-11-21(26)17(8-6-15(3)4)10-19(23)25(20)29-24(18)12-22(16)27/h5-6,9-12,20,25-27H,7-8,13H2,1-4H3
• InChI Key: CQWRVMIIOALJMX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₈O₄
• Molecular Weight: 392.50 g/mol
• Exact Mass: 392.19875937 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 5.72
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• 3,9-Dihydroxy-2,8-diprenylpterocarpan
• LMPK12070018

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9929	99.29%
Caco-2	+	0.5478	54.78%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8185	81.85%
OATP2B1 inhibitior	-	0.8620	86.20%
OATP1B1 inhibitior	+	0.8966	89.66%
OATP1B3 inhibitior	+	0.9535	95.35%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9717	97.17%
P-glycoprotein inhibitior	+	0.7693	76.93%
P-glycoprotein substrate	-	0.7878	78.78%
CYP3A4 substrate	-	0.5416	54.16%
CYP2C9 substrate	-	0.6036	60.36%
CYP2D6 substrate	+	0.4888	48.88%
CYP3A4 inhibition	-	0.6349	63.49%
CYP2C9 inhibition	+	0.8629	86.29%
CYP2C19 inhibition	+	0.8767	87.67%
CYP2D6 inhibition	-	0.6895	68.95%
CYP1A2 inhibition	+	0.9182	91.82%
CYP2C8 inhibition	-	0.7302	73.02%
CYP inhibitory promiscuity	+	0.9006	90.06%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6530	65.30%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.6446	64.46%
Skin irritation	-	0.7680	76.80%
Skin corrosion	-	0.9406	94.06%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5076	50.76%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.7018	70.18%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.6851	68.51%
Acute Oral Toxicity (c)	III	0.6132	61.32%
Estrogen receptor binding	+	0.9234	92.34%
Androgen receptor binding	+	0.6160	61.60%
Thyroid receptor binding	+	0.7524	75.24%
Glucocorticoid receptor binding	+	0.7917	79.17%
Aromatase binding	+	0.5615	56.15%
PPAR gamma	+	0.9086	90.86%
Honey bee toxicity	-	0.8879	88.79%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9913	99.13%

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	99.35%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.68%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	89.42%	94.73%
CHEMBL2581	P07339	Cathepsin D	88.97%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.94%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.71%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.20%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.48%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.07%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.06%	92.62%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.31%	94.80%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.77%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.42%	93.40%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.24%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.94%	89.00%

Plants that contains it

• Sophora prostrata

Cross-Links

• PubChem: 44257436
• LOTUS: LTS0011449
• wikiData: Q104403289