Corylifol E

Details

• Internal ID: f19addf4-3d9c-4501-80e5-247c6866165e
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones
• IUPAC Name: 7-hydroxy-3-[(2R,3R)-3-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]chromen-4-one
• InChI: InChI=1S/C20H18O6/c1-20(2,24)19-18(23)13-7-10(3-6-15(13)26-19)14-9-25-16-8-11(21)4-5-12(16)17(14)22/h3-9,18-19,21,23-24H,1-2H3/t18-,19-/m1/s1
• InChI Key: BEELJZPOZYDTHN-RTBURBONSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₈O₆
• Molecular Weight: 354.40 g/mol
• Exact Mass: 354.11033829 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.73
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9692	96.92%
Caco-2	-	0.5651	56.51%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8241	82.41%
OATP2B1 inhibitior	+	0.5639	56.39%
OATP1B1 inhibitior	+	0.9030	90.30%
OATP1B3 inhibitior	+	0.8904	89.04%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.5545	55.45%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.6047	60.47%
CYP3A4 substrate	+	0.6441	64.41%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7827	78.27%
CYP3A4 inhibition	+	0.7767	77.67%
CYP2C9 inhibition	+	0.8200	82.00%
CYP2C19 inhibition	+	0.6134	61.34%
CYP2D6 inhibition	-	0.7627	76.27%
CYP1A2 inhibition	+	0.6127	61.27%
CYP2C8 inhibition	+	0.7078	70.78%
CYP inhibitory promiscuity	+	0.7656	76.56%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.4977	49.77%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.8152	81.52%
Skin irritation	-	0.7006	70.06%
Skin corrosion	-	0.9146	91.46%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7621	76.21%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8118	81.18%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.5688	56.88%
Acute Oral Toxicity (c)	III	0.6857	68.57%
Estrogen receptor binding	+	0.8141	81.41%
Androgen receptor binding	+	0.8171	81.71%
Thyroid receptor binding	+	0.7244	72.44%
Glucocorticoid receptor binding	+	0.7775	77.75%
Aromatase binding	+	0.7593	75.93%
PPAR gamma	+	0.8052	80.52%
Honey bee toxicity	-	0.8319	83.19%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9464	94.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.78%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.54%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.03%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.85%	91.11%
CHEMBL242	Q92731	Estrogen receptor beta	93.01%	98.35%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.66%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.43%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.66%	99.23%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	88.01%	95.78%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	86.95%	90.93%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	86.07%	80.78%
CHEMBL3401	O75469	Pregnane X receptor	84.59%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.47%	94.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.90%	97.28%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.72%	99.15%

Plants that contains it

• Cullen corylifolium

Cross-Links

• PubChem: 71769735
• LOTUS: LTS0157239
• wikiData: Q104932751