CID 139585409

Details

• Internal ID: f47e407d-bdb5-49bf-9c5b-c3d6f349ebb2
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: [6-(acetyloxymethyl)-9a-(hydroxymethyl)-6-methyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] 4-hydroxybenzoate
• InChI: InChI=1S/C24H28O8/c1-14(26)31-13-23(2)8-3-9-24(12-25)18-11-30-22(29)17(18)10-19(20(23)24)32-21(28)15-4-6-16(27)7-5-15/h4-7,19-20,25,27H,3,8-13H2,1-2H3
• InChI Key: RFTCCHRJHJWRKA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₈O₈
• Molecular Weight: 444.50 g/mol
• Exact Mass: 444.17841785 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.52
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9883	98.83%
Caco-2	-	0.6708	67.08%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8808	88.08%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7752	77.52%
OATP1B3 inhibitior	+	0.8894	88.94%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.5592	55.92%
BSEP inhibitior	-	0.4706	47.06%
P-glycoprotein inhibitior	+	0.6445	64.45%
P-glycoprotein substrate	+	0.5210	52.10%
CYP3A4 substrate	+	0.6757	67.57%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8920	89.20%
CYP3A4 inhibition	+	0.5968	59.68%
CYP2C9 inhibition	-	0.7705	77.05%
CYP2C19 inhibition	-	0.7151	71.51%
CYP2D6 inhibition	-	0.8456	84.56%
CYP1A2 inhibition	-	0.5695	56.95%
CYP2C8 inhibition	+	0.7490	74.90%
CYP inhibitory promiscuity	-	0.5358	53.58%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5327	53.27%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9027	90.27%
Skin irritation	-	0.7136	71.36%
Skin corrosion	-	0.9512	95.12%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4900	49.00%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.6086	60.86%
skin sensitisation	-	0.8914	89.14%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.6727	67.27%
Acute Oral Toxicity (c)	III	0.5807	58.07%
Estrogen receptor binding	+	0.7462	74.62%
Androgen receptor binding	+	0.7272	72.72%
Thyroid receptor binding	-	0.5325	53.25%
Glucocorticoid receptor binding	+	0.6792	67.92%
Aromatase binding	+	0.6319	63.19%
PPAR gamma	+	0.5547	55.47%
Honey bee toxicity	-	0.8027	80.27%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5950	59.50%
Fish aquatic toxicity	+	0.9967	99.67%

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	98.43%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.97%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	97.39%	97.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.88%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.63%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.74%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.75%	95.89%
CHEMBL299	P17252	Protein kinase C alpha	88.71%	98.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.89%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	87.02%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.65%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	86.34%	91.49%
CHEMBL221	P23219	Cyclooxygenase-1	86.20%	90.17%
CHEMBL3232685	O00257	E3 SUMO-protein ligase CBX4	83.94%	93.00%
CHEMBL4208	P20618	Proteasome component C5	83.73%	90.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.62%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.97%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585409
• LOTUS: LTS0005989
• wikiData: Q77421688