Isofurcatain

Details

• Internal ID: b9d897f4-a135-4916-8ec4-59f44d2f0f73
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides
• IUPAC Name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O
• SMILES (Isomeric): CC1[C@@H]([C@@H](C([C@@H](O1)C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O
• InChI: InChI=1S/C21H20O9/c1-8-17(25)19(27)20(28)21(29-8)16-12(24)7-14-15(18(16)26)11(23)6-13(30-14)9-2-4-10(22)5-3-9/h2-8,17,19-22,24-28H,1H3/t8?,17-,19-,20?,21-/m0/s1
• InChI Key: XKRPUONZPKPBNX-RRZBCFIOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₀O₉
• Molecular Weight: 416.40 g/mol
• Exact Mass: 416.11073221 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.12
• H-Bond Acceptor: 9
• H-Bond Donor: 6
• Rotatable Bonds: 2

Synonyms

• 6-C-alpha-L-Rhamnosylapigenin
• LMPK12110200

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9048	90.48%
Caco-2	-	0.8606	86.06%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7047	70.47%
OATP2B1 inhibitior	-	0.5381	53.81%
OATP1B1 inhibitior	+	0.8786	87.86%
OATP1B3 inhibitior	+	0.9810	98.10%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.4659	46.59%
P-glycoprotein inhibitior	-	0.6662	66.62%
P-glycoprotein substrate	-	0.7231	72.31%
CYP3A4 substrate	+	0.5884	58.84%
CYP2C9 substrate	-	0.6268	62.68%
CYP2D6 substrate	-	0.8430	84.30%
CYP3A4 inhibition	+	0.5943	59.43%
CYP2C9 inhibition	-	0.7201	72.01%
CYP2C19 inhibition	-	0.8615	86.15%
CYP2D6 inhibition	-	0.9408	94.08%
CYP1A2 inhibition	+	0.8805	88.05%
CYP2C8 inhibition	+	0.6960	69.60%
CYP inhibitory promiscuity	+	0.5407	54.07%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6856	68.56%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.7911	79.11%
Skin irritation	-	0.5209	52.09%
Skin corrosion	-	0.8908	89.08%
Ames mutagenesis	+	0.5463	54.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.5586	55.86%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	-	0.7375	73.75%
skin sensitisation	-	0.8133	81.33%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.9025	90.25%
Acute Oral Toxicity (c)	III	0.4428	44.28%
Estrogen receptor binding	+	0.6602	66.02%
Androgen receptor binding	+	0.7569	75.69%
Thyroid receptor binding	+	0.5491	54.91%
Glucocorticoid receptor binding	+	0.7948	79.48%
Aromatase binding	+	0.5261	52.61%
PPAR gamma	+	0.7984	79.84%
Honey bee toxicity	-	0.7999	79.99%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.8938	89.38%

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	98.97%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.96%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.92%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	94.89%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.62%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.37%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.19%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.85%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	89.30%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.40%	99.15%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.01%	85.14%
CHEMBL3038469	P24941	CDK2/Cyclin A	84.05%	91.38%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.30%	99.23%
CHEMBL3194	P02766	Transthyretin	82.76%	90.71%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	82.56%	89.23%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.19%	85.11%

Plants that contains it

• Commelina communis

Cross-Links

• PubChem: 44257656
• NPASS: NPC198374