8''-Hydroxypactamycin

Details

• Internal ID: 9b4aabcc-0272-4eab-b65c-2643254ef8cd
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: [(1S,2R,3R,4S,5S)-4-amino-3-(dimethylcarbamoylamino)-1,2-dihydroxy-5-[3-(2-hydroxyacetyl)anilino]-3-(1-hydroxyethyl)-2-methylcyclopentyl]methyl 2-hydroxy-6-methylbenzoate
• InChI: InChI=1S/C28H38N4O9/c1-15-8-6-11-19(35)21(15)24(37)41-14-27(40)23(30-18-10-7-9-17(12-18)20(36)13-33)22(29)28(16(2)34,26(27,3)39)31-25(38)32(4)5/h6-12,16,22-23,30,33-35,39-40H,13-14,29H2,1-5H3,(H,31,38)/t16?,22-,23-,26-,27+,28-/m0/s1
• InChI Key: REZOEBXINKYJRQ-HTTUFWJVSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₈N₄O₉
• Molecular Weight: 574.60 g/mol
• Exact Mass: 574.26387880 g/mol
• Topological Polar Surface Area (TPSA): 215.00 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): -0.27
• H-Bond Acceptor: 11
• H-Bond Donor: 8
• Rotatable Bonds: 9

Synonyms

• 104820-97-5
• PD-118,309
• Benzoic acid, 2-hydroxy-6-methyl-, (4-amino-3-(((dimethylamino)carbonyl)amino)-1,2-dihydroxy-5-((3-(hydroxyacetyl)phenyl)amino)-3-(1-hydroxyethyl)-2-methylcyclopentyl)methyl ester, (1S-(1alpha,2beta,3alpha,3(R*),4alpha,5beta))-
• RefChem:106684
• 8/'/'-hydroxypactamycin
• [(1S,2R,3R,4S,5S)-4-amino-3-(dimethylcarbamoylamino)-1,2-dihydroxy-5-[3-(2-hydroxyacetyl)anilino]-3-(1-hydroxyethyl)-2-methylcyclopentyl]methyl 2-hydroxy-6-methylbenzoate
• PD 118309
• SCHEMBL15235642
• DTXSID30909234
• Benzoic acid, 2-hydroxy-6-methyl-, (5-((3-(hydroxyacetyl)phenyl)amino)-4-amino-3-(((dimethylamino)carbonyl)amino)-1,2-dihydroxy-3-(1-hydroxyethyl)-2-methylcyclopentyl)methyl ester, (1S-(1-alpha,2-beta,3-alpha,3(R*),4-alpha,5-beta))-
• N'-(5-Amino-2,3-dihydroxy-4-[3-(hydroxyacetyl)anilino]-1-(1-hydroxyethyl)-3-{[(2-hydroxy-6-methylbenzoyl)oxy]methyl}-2-methylcyclopentyl)-N,N-dimethylcarbamimidic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5718	57.18%
Caco-2	-	0.8467	84.67%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Lysosomes	0.5400	54.00%
OATP2B1 inhibitior	-	0.5718	57.18%
OATP1B1 inhibitior	+	0.8742	87.42%
OATP1B3 inhibitior	+	0.9390	93.90%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.8105	81.05%
P-glycoprotein inhibitior	+	0.6571	65.71%
P-glycoprotein substrate	+	0.7461	74.61%
CYP3A4 substrate	+	0.6968	69.68%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8410	84.10%
CYP3A4 inhibition	-	0.9203	92.03%
CYP2C9 inhibition	-	0.8022	80.22%
CYP2C19 inhibition	-	0.7444	74.44%
CYP2D6 inhibition	-	0.8506	85.06%
CYP1A2 inhibition	-	0.7740	77.40%
CYP2C8 inhibition	+	0.7406	74.06%
CYP inhibitory promiscuity	-	0.8456	84.56%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.6447	64.47%
Eye corrosion	-	0.9859	98.59%
Eye irritation	-	0.9355	93.55%
Skin irritation	-	0.7872	78.72%
Skin corrosion	-	0.9323	93.23%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7692	76.92%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	-	0.5572	55.72%
skin sensitisation	-	0.8510	85.10%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.9176	91.76%
Acute Oral Toxicity (c)	III	0.6561	65.61%
Estrogen receptor binding	+	0.7631	76.31%
Androgen receptor binding	+	0.7764	77.64%
Thyroid receptor binding	+	0.6677	66.77%
Glucocorticoid receptor binding	+	0.7419	74.19%
Aromatase binding	+	0.6619	66.19%
PPAR gamma	+	0.7198	71.98%
Honey bee toxicity	-	0.8118	81.18%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9160	91.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.49%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.67%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.28%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	93.56%	90.17%
CHEMBL2535	P11166	Glucose transporter	92.90%	98.75%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	92.60%	93.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.62%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	90.47%	94.75%
CHEMBL2581	P07339	Cathepsin D	90.27%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.17%	97.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	89.39%	91.24%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.29%	99.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.24%	96.47%
CHEMBL3401	O75469	Pregnane X receptor	89.11%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.44%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	88.20%	91.19%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.84%	98.75%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.42%	96.95%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	84.75%	89.67%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.94%	91.07%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.91%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.88%	89.00%
CHEMBL4208	P20618	Proteasome component C5	83.62%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.00%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.95%	95.89%
CHEMBL5028	O14672	ADAM10	82.85%	97.50%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.56%	99.15%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.48%	100.00%
CHEMBL1913	P09619	Platelet-derived growth factor receptor beta	81.96%	95.70%
CHEMBL236	P41143	Delta opioid receptor	81.71%	99.35%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.83%	95.89%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.41%	90.24%
CHEMBL2996	Q05655	Protein kinase C delta	80.39%	97.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 128681
• LOTUS: LTS0060638
• wikiData: Q82878810