Tmc-34

Details

• Internal ID: 5db25ac0-4637-4c67-b467-1fc14c98120f
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: 3-[[(10E,16E)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-13-[(4E,8E)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodeca-4,8-dien-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy]-3-oxopropanoic acid
• InChI: InChI=1S/C54H93N3O17/c1-31(15-13-11-9-10-12-14-22-57-53(55)56-8)23-35(5)51-34(4)17-20-42(60)36(6)44(62)25-38(58)24-39(72-50(69)29-48(66)67)26-40-27-46(64)52(70)54(71,74-40)30-47(65)33(3)16-19-41(59)37(7)45(63)28-43(61)32(2)18-21-49(68)73-51/h9-10,15,17-18,20-21,32-47,51-52,58-65,70-71H,11-14,16,19,22-30H2,1-8H3,(H,66,67)(H3,55,56,57)/b10-9+,20-17+,21-18+,31-15+
• InChI Key: VZRAWAPJMFPCNZ-SHTOUQPMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₉₃N₃O₁₇
• Molecular Weight: 1056.30 g/mol
• Exact Mass: 1055.65049851 g/mol
• Topological Polar Surface Area (TPSA): 352.00 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 2.67
• H-Bond Acceptor: 17
• H-Bond Donor: 13
• Rotatable Bonds: 13

Synonyms

• TMC 34
• RefChem:933150
• 170244-28-7
• 3-[[(10E,16E)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-13-[(4E,8E)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodeca-4,8-dien-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy]-3-oxopropanoic acid
• SCHEMBL30436876
• CHEBI:214885

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7330	73.30%
Caco-2	-	0.8634	86.34%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5557	55.57%
OATP2B1 inhibitior	-	0.8672	86.72%
OATP1B1 inhibitior	+	0.8015	80.15%
OATP1B3 inhibitior	+	0.9340	93.40%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9648	96.48%
P-glycoprotein inhibitior	+	0.7434	74.34%
P-glycoprotein substrate	+	0.8595	85.95%
CYP3A4 substrate	+	0.7447	74.47%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8822	88.22%
CYP3A4 inhibition	-	0.9337	93.37%
CYP2C9 inhibition	-	0.8198	81.98%
CYP2C19 inhibition	-	0.8103	81.03%
CYP2D6 inhibition	-	0.8852	88.52%
CYP1A2 inhibition	-	0.7953	79.53%
CYP2C8 inhibition	+	0.7851	78.51%
CYP inhibitory promiscuity	-	0.9902	99.02%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5881	58.81%
Eye corrosion	-	0.9818	98.18%
Eye irritation	-	0.9005	90.05%
Skin irritation	-	0.7307	73.07%
Skin corrosion	-	0.9167	91.67%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7407	74.07%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8073	80.73%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.8643	86.43%
Acute Oral Toxicity (c)	III	0.5712	57.12%
Estrogen receptor binding	+	0.8001	80.01%
Androgen receptor binding	+	0.6656	66.56%
Thyroid receptor binding	+	0.6445	64.45%
Glucocorticoid receptor binding	+	0.8010	80.10%
Aromatase binding	+	0.5579	55.79%
PPAR gamma	+	0.8308	83.08%
Honey bee toxicity	-	0.6252	62.52%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	-	0.3898	38.98%

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	99.84%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	98.48%	96.38%
CHEMBL2581	P07339	Cathepsin D	96.56%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.54%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.28%	97.09%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	92.77%	87.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.67%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	92.56%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.38%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.22%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.21%	96.77%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.85%	96.47%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.29%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.08%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.08%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.26%	96.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.60%	94.33%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	88.09%	95.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.26%	96.90%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.67%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.29%	99.23%
CHEMBL2514	O95665	Neurotensin receptor 2	85.57%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.14%	93.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.19%	94.08%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.42%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.96%	86.33%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	82.50%	80.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.31%	85.14%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.20%	89.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.18%	91.07%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.88%	90.71%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	81.06%	92.32%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	80.47%	96.00%
CHEMBL5028	O14672	ADAM10	80.02%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10418627
• LOTUS: LTS0244309
• wikiData: Q77562103