Asperfuranoid B

Details

• Internal ID: f1702201-9c41-4934-bbda-bcc6ff1c2750
• Taxonomy: Organoheterocyclic compounds > Coumarans
• IUPAC Name: 2-[(2R)-7-(hydroxymethyl)-6-[(1R)-1-hydroxyprop-2-enyl]-2,3-dihydro-1-benzofuran-2-yl]propan-2-ol
• InChI: InChI=1S/C15H20O4/c1-4-12(17)10-6-5-9-7-13(15(2,3)18)19-14(9)11(10)8-16/h4-6,12-13,16-18H,1,7-8H2,2-3H3/t12-,13-/m1/s1
• InChI Key: FZDUUBNBZKNAFZ-CHWSQXEVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.47
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9817	98.17%
Caco-2	-	0.6586	65.86%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7261	72.61%
OATP2B1 inhibitior	-	0.8592	85.92%
OATP1B1 inhibitior	+	0.8561	85.61%
OATP1B3 inhibitior	+	0.9424	94.24%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9576	95.76%
P-glycoprotein inhibitior	-	0.9234	92.34%
P-glycoprotein substrate	-	0.8127	81.27%
CYP3A4 substrate	+	0.5247	52.47%
CYP2C9 substrate	-	0.7947	79.47%
CYP2D6 substrate	+	0.4042	40.42%
CYP3A4 inhibition	-	0.8684	86.84%
CYP2C9 inhibition	-	0.7288	72.88%
CYP2C19 inhibition	-	0.6299	62.99%
CYP2D6 inhibition	-	0.8903	89.03%
CYP1A2 inhibition	+	0.5059	50.59%
CYP2C8 inhibition	-	0.7232	72.32%
CYP inhibitory promiscuity	+	0.5945	59.45%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6014	60.14%
Eye corrosion	-	0.9856	98.56%
Eye irritation	-	0.9081	90.81%
Skin irritation	-	0.7481	74.81%
Skin corrosion	-	0.9010	90.10%
Ames mutagenesis	-	0.5537	55.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4056	40.56%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.5054	50.54%
skin sensitisation	-	0.6508	65.08%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.9163	91.63%
Acute Oral Toxicity (c)	III	0.5657	56.57%
Estrogen receptor binding	-	0.5716	57.16%
Androgen receptor binding	-	0.6709	67.09%
Thyroid receptor binding	+	0.5805	58.05%
Glucocorticoid receptor binding	+	0.5416	54.16%
Aromatase binding	-	0.7877	78.77%
PPAR gamma	+	0.7158	71.58%
Honey bee toxicity	-	0.8574	85.74%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9735	97.35%

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	93.73%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.91%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.56%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.96%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.39%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.43%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.03%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.70%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.50%	97.09%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.49%	100.00%
CHEMBL1977	P11473	Vitamin D receptor	82.67%	99.43%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.86%	89.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.26%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683033
• LOTUS: LTS0031719
• wikiData: Q105004874