CID 139587722

Details

• Internal ID: 575aaea4-59f5-4a6f-9864-e1c8d7cdecb3
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: [9a-(hydroxymethyl)-6,6-dimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] 4-hydroxybenzoate
• InChI: InChI=1S/C22H26O6/c1-21(2)8-3-9-22(12-23)16-11-27-20(26)15(16)10-17(18(21)22)28-19(25)13-4-6-14(24)7-5-13/h4-7,17-18,23-24H,3,8-12H2,1-2H3
• InChI Key: PTADPNLCURKKPJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₆O₆
• Molecular Weight: 386.40 g/mol
• Exact Mass: 386.17293854 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.98
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9887	98.87%
Caco-2	+	0.5735	57.35%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8989	89.89%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7445	74.45%
OATP1B3 inhibitior	+	0.8471	84.71%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.5570	55.70%
BSEP inhibitior	-	0.6208	62.08%
P-glycoprotein inhibitior	-	0.5272	52.72%
P-glycoprotein substrate	-	0.5843	58.43%
CYP3A4 substrate	+	0.6685	66.85%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8699	86.99%
CYP3A4 inhibition	+	0.5314	53.14%
CYP2C9 inhibition	-	0.6888	68.88%
CYP2C19 inhibition	-	0.6658	66.58%
CYP2D6 inhibition	-	0.8249	82.49%
CYP1A2 inhibition	-	0.5887	58.87%
CYP2C8 inhibition	+	0.7156	71.56%
CYP inhibitory promiscuity	-	0.5216	52.16%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5447	54.47%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.8338	83.38%
Skin irritation	-	0.7421	74.21%
Skin corrosion	-	0.9487	94.87%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5087	50.87%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	+	0.6113	61.13%
skin sensitisation	-	0.8578	85.78%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.7759	77.59%
Acute Oral Toxicity (c)	III	0.6183	61.83%
Estrogen receptor binding	+	0.7381	73.81%
Androgen receptor binding	+	0.7076	70.76%
Thyroid receptor binding	+	0.5305	53.05%
Glucocorticoid receptor binding	+	0.6324	63.24%
Aromatase binding	+	0.6978	69.78%
PPAR gamma	+	0.6064	60.64%
Honey bee toxicity	-	0.8530	85.30%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6150	61.50%
Fish aquatic toxicity	+	1.0000	100.00%

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	98.66%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.81%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	95.07%	97.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.37%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.75%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	89.82%	91.49%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.13%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.83%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.23%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.05%	89.00%
CHEMBL4208	P20618	Proteasome component C5	84.43%	90.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.91%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.39%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.65%	93.04%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.96%	99.23%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.36%	89.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587722
• LOTUS: LTS0098099
• wikiData: Q77572647