17-Benzyl-7,13-dihydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione

Details

• Internal ID: 1a5972c7-fd3f-4103-9147-810e40c05c95
• Taxonomy: Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
• IUPAC Name: 17-benzyl-7,13-dihydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione
• InChI: InChI=1S/C28H35NO5/c1-16-9-8-12-21-26(32)19(4)18(3)24-22(15-20-10-6-5-7-11-20)29-27(33)28(21,24)34-23(30)14-13-17(2)25(16)31/h5-8,10-14,16-17,21-22,24-26,31-32H,9,15H2,1-4H3,(H,29,33)
• InChI Key: JQLNBKBPJIXYBO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₅NO₅
• Molecular Weight: 465.60 g/mol
• Exact Mass: 465.25152322 g/mol
• Topological Polar Surface Area (TPSA): 95.90 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.10
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9854	98.54%
Caco-2	-	0.6106	61.06%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Plasma membrane	0.6409	64.09%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8596	85.96%
OATP1B3 inhibitior	+	0.9214	92.14%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9055	90.55%
P-glycoprotein inhibitior	-	0.4295	42.95%
P-glycoprotein substrate	+	0.6119	61.19%
CYP3A4 substrate	+	0.6478	64.78%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8750	87.50%
CYP3A4 inhibition	-	0.9254	92.54%
CYP2C9 inhibition	-	0.7880	78.80%
CYP2C19 inhibition	-	0.8692	86.92%
CYP2D6 inhibition	-	0.9241	92.41%
CYP1A2 inhibition	-	0.8957	89.57%
CYP2C8 inhibition	+	0.5920	59.20%
CYP inhibitory promiscuity	-	0.5358	53.58%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Danger	0.4672	46.72%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.9689	96.89%
Skin irritation	-	0.7450	74.50%
Skin corrosion	-	0.9359	93.59%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6763	67.63%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.5318	53.18%
skin sensitisation	-	0.8047	80.47%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.8250	82.50%
Acute Oral Toxicity (c)	I	0.3440	34.40%
Estrogen receptor binding	+	0.7291	72.91%
Androgen receptor binding	+	0.6569	65.69%
Thyroid receptor binding	+	0.6055	60.55%
Glucocorticoid receptor binding	+	0.8052	80.52%
Aromatase binding	+	0.6111	61.11%
PPAR gamma	+	0.7758	77.58%
Honey bee toxicity	-	0.8185	81.85%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9041	90.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.18%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.27%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.68%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.06%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.85%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.94%	97.09%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	84.58%	95.48%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	84.44%	97.64%
CHEMBL4208	P20618	Proteasome component C5	84.08%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.62%	94.00%
CHEMBL5805	Q9NR97	Toll-like receptor 8	83.07%	96.25%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.81%	90.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.14%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72992087
• LOTUS: LTS0100654
• wikiData: Q104169780