Capillobenzofuranol

Details

• Internal ID: 6da50b28-cd55-42ab-8ca2-975e5a8fbe71
• Taxonomy: Organoheterocyclic compounds > Coumarans
• IUPAC Name: (2S)-2-[(E,2R)-2-methoxy-6-methyl-7-(4-methylfuran-2-yl)hept-5-en-2-yl]-6-methyl-2,3-dihydro-1-benzofuran-5-ol
• InChI: InChI=1S/C23H30O4/c1-15(9-19-10-16(2)14-26-19)7-6-8-23(4,25-5)22-13-18-12-20(24)17(3)11-21(18)27-22/h7,10-12,14,22,24H,6,8-9,13H2,1-5H3/b15-7+/t22-,23+/m0/s1
• InChI Key: GSAYAGNITKAJHN-IBENBWMUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₀O₄
• Molecular Weight: 370.50 g/mol
• Exact Mass: 370.21440943 g/mol
• Topological Polar Surface Area (TPSA): 51.80 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 5.28
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

• CHEMBL1095582

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9873	98.73%
Caco-2	+	0.6963	69.63%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7073	70.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8676	86.76%
OATP1B3 inhibitior	+	0.8960	89.60%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.7912	79.12%
P-glycoprotein inhibitior	+	0.6697	66.97%
P-glycoprotein substrate	-	0.6118	61.18%
CYP3A4 substrate	+	0.6135	61.35%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3861	38.61%
CYP3A4 inhibition	+	0.5150	51.50%
CYP2C9 inhibition	-	0.7760	77.60%
CYP2C19 inhibition	-	0.6171	61.71%
CYP2D6 inhibition	-	0.8778	87.78%
CYP1A2 inhibition	+	0.6319	63.19%
CYP2C8 inhibition	+	0.5309	53.09%
CYP inhibitory promiscuity	+	0.5659	56.59%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5303	53.03%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.9033	90.33%
Skin irritation	-	0.6899	68.99%
Skin corrosion	-	0.9408	94.08%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8995	89.95%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.6217	62.17%
skin sensitisation	-	0.8298	82.98%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.8093	80.93%
Acute Oral Toxicity (c)	III	0.4111	41.11%
Estrogen receptor binding	+	0.8626	86.26%
Androgen receptor binding	+	0.5832	58.32%
Thyroid receptor binding	+	0.7037	70.37%
Glucocorticoid receptor binding	+	0.6743	67.43%
Aromatase binding	+	0.6351	63.51%
PPAR gamma	+	0.8016	80.16%
Honey bee toxicity	-	0.7384	73.84%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9907	99.07%

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	99.20%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	92.88%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.05%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.56%	86.33%
CHEMBL2581	P07339	Cathepsin D	88.57%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.41%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.95%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.25%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.89%	96.09%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.51%	93.65%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.07%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.94%	95.89%
CHEMBL4581	P52732	Kinesin-like protein 1	82.41%	93.18%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.67%	100.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.44%	90.93%
CHEMBL3231	Q13464	Rho-associated protein kinase 1	80.18%	95.55%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46886866
• LOTUS: LTS0275257
• wikiData: Q105016972