(10E)-18-benzyl-8-hydroxy-6,8,15,16-tetramethyl-2,14-dioxa-19-azatetracyclo[10.8.0.01,17.013,15]icos-10-ene-3,7,20-trione

Details

• Internal ID: cc92b49b-5446-4527-ad0d-220bb29b45b2
• Taxonomy: Phenylpropanoids and polyketides > Macrolide lactams
• IUPAC Name: (10E)-18-benzyl-8-hydroxy-6,8,15,16-tetramethyl-2,14-dioxa-19-azatetracyclo[10.8.0.01,17.013,15]icos-10-ene-3,7,20-trione
• InChI: InChI=1S/C28H35NO6/c1-16-12-13-21(30)34-28-19(11-8-14-26(3,33)23(16)31)24-27(4,35-24)17(2)22(28)20(29-25(28)32)15-18-9-6-5-7-10-18/h5-11,16-17,19-20,22,24,33H,12-15H2,1-4H3,(H,29,32)/b11-8+
• InChI Key: FMJRYCBPDIIEAZ-DHZHZOJOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₅NO₆
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.24643784 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.75
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9324	93.24%
Caco-2	-	0.6465	64.65%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4220	42.20%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8334	83.34%
OATP1B3 inhibitior	+	0.9276	92.76%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6822	68.22%
BSEP inhibitior	+	0.9777	97.77%
P-glycoprotein inhibitior	+	0.7588	75.88%
P-glycoprotein substrate	+	0.6229	62.29%
CYP3A4 substrate	+	0.6751	67.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8485	84.85%
CYP3A4 inhibition	-	0.6637	66.37%
CYP2C9 inhibition	-	0.8260	82.60%
CYP2C19 inhibition	-	0.8037	80.37%
CYP2D6 inhibition	-	0.9239	92.39%
CYP1A2 inhibition	-	0.8847	88.47%
CYP2C8 inhibition	+	0.7031	70.31%
CYP inhibitory promiscuity	-	0.7076	70.76%
UGT catelyzed	+	0.5362	53.62%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4279	42.79%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.9717	97.17%
Skin irritation	-	0.7296	72.96%
Skin corrosion	-	0.9131	91.31%
Ames mutagenesis	-	0.6570	65.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7000	70.00%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	-	0.5363	53.63%
skin sensitisation	-	0.8272	82.72%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.5579	55.79%
Acute Oral Toxicity (c)	I	0.4161	41.61%
Estrogen receptor binding	+	0.7278	72.78%
Androgen receptor binding	+	0.7036	70.36%
Thyroid receptor binding	+	0.6470	64.70%
Glucocorticoid receptor binding	+	0.8248	82.48%
Aromatase binding	+	0.6524	65.24%
PPAR gamma	+	0.7495	74.95%
Honey bee toxicity	-	0.7675	76.75%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9094	90.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.34%	83.82%
CHEMBL2581	P07339	Cathepsin D	98.36%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.90%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.49%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.90%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.64%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.23%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.20%	86.33%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	86.34%	97.64%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.29%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.39%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.99%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10050885
• LOTUS: LTS0244293
• wikiData: Q104997883