CID 162851399

Details

• Internal ID: 0911e337-50e2-418f-98e9-480b0f1e2c9d
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• InChI: InChI=1S/C26H24O7/c1-13-25(12-10-18(27)33-25)21-22(28)15-7-4-11-26(20(15)23(29)24(21)30-13)31-16-8-2-5-14-6-3-9-17(32-26)19(14)16/h2-3,5-9,13,20-21,23-24,29H,4,10-12H2,1H3
• InChI Key: OWOYIAIIPDKQQG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₄O₇
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.15220310 g/mol
• Topological Polar Surface Area (TPSA): 91.30 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.07
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9826	98.26%
Caco-2	-	0.7363	73.63%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8653	86.53%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9057	90.57%
OATP1B3 inhibitior	+	0.9456	94.56%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6771	67.71%
BSEP inhibitior	+	0.9578	95.78%
P-glycoprotein inhibitior	+	0.7730	77.30%
P-glycoprotein substrate	-	0.7100	71.00%
CYP3A4 substrate	+	0.6296	62.96%
CYP2C9 substrate	-	0.8028	80.28%
CYP2D6 substrate	-	0.8815	88.15%
CYP3A4 inhibition	-	0.7427	74.27%
CYP2C9 inhibition	-	0.7302	73.02%
CYP2C19 inhibition	-	0.7869	78.69%
CYP2D6 inhibition	-	0.8370	83.70%
CYP1A2 inhibition	+	0.5502	55.02%
CYP2C8 inhibition	+	0.5250	52.50%
CYP inhibitory promiscuity	-	0.8146	81.46%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Danger	0.5835	58.35%
Eye corrosion	-	0.9851	98.51%
Eye irritation	-	0.9484	94.84%
Skin irritation	-	0.5919	59.19%
Skin corrosion	-	0.8510	85.10%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5724	57.24%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	-	0.5145	51.45%
skin sensitisation	-	0.7847	78.47%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.8132	81.32%
Acute Oral Toxicity (c)	III	0.3687	36.87%
Estrogen receptor binding	+	0.8430	84.30%
Androgen receptor binding	+	0.7011	70.11%
Thyroid receptor binding	+	0.5463	54.63%
Glucocorticoid receptor binding	+	0.7424	74.24%
Aromatase binding	+	0.5298	52.98%
PPAR gamma	+	0.7865	78.65%
Honey bee toxicity	-	0.8475	84.75%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9643	96.43%

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	97.57%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.31%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	92.29%	83.82%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.03%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.65%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.06%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.00%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.37%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.24%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.59%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.67%	100.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.87%	85.11%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.16%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.80%	97.14%
CHEMBL2083	P15090	Fatty acid binding protein adipocyte	80.55%	95.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162851399
• LOTUS: LTS0270937
• wikiData: Q104193877