3-[[(10E,12E,18Z,20E)-15-[(E)-10-[(N,N'-dimethylcarbamimidoyl)amino]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid

Details

• Internal ID: f22bc501-88f2-40a9-ae75-86841a7feaae
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: 3-[[(10E,12E,18Z,20E)-15-[(E)-10-[(N,N'-dimethylcarbamimidoyl)amino]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid
• InChI: InChI=1S/C57H97N3O17/c1-34-19-15-16-23-51(70)76-54(37(4)20-14-12-10-11-13-17-26-60-56(58-8)59-9)38(5)22-18-21-36(3)53(72)40(7)46(64)28-41(61)27-42(75-52(71)32-50(68)69)29-43-30-48(66)55(73)57(74,77-43)33-49(67)35(2)24-25-44(62)39(6)47(65)31-45(34)63/h10-11,15-16,18-19,21-23,34-35,37-49,53-55,61-67,72-74H,12-14,17,20,24-33H2,1-9H3,(H,68,69)(H2,58,59,60)/b11-10+,19-15+,22-18+,23-16-,36-21+
• InChI Key: FTSHIRULWVXAOC-RKGHMIIGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₉₇N₃O₁₇
• Molecular Weight: 1096.40 g/mol
• Exact Mass: 1095.68179863 g/mol
• Topological Polar Surface Area (TPSA): 338.00 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 3.49
• H-Bond Acceptor: 17
• H-Bond Donor: 13
• Rotatable Bonds: 12

Synonyms

• 3-[[(10E,12E,18Z,20E)-15-[(E)-10-[(N,N'-dimethylcarbamimidoyl)amino]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7203	72.03%
Caco-2	-	0.8617	86.17%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6635	66.35%
OATP2B1 inhibitior	-	0.8654	86.54%
OATP1B1 inhibitior	+	0.7982	79.82%
OATP1B3 inhibitior	+	0.9310	93.10%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9871	98.71%
P-glycoprotein inhibitior	+	0.7434	74.34%
P-glycoprotein substrate	+	0.8465	84.65%
CYP3A4 substrate	+	0.7471	74.71%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8822	88.22%
CYP3A4 inhibition	-	0.9149	91.49%
CYP2C9 inhibition	-	0.8158	81.58%
CYP2C19 inhibition	-	0.8191	81.91%
CYP2D6 inhibition	-	0.8863	88.63%
CYP1A2 inhibition	-	0.8082	80.82%
CYP2C8 inhibition	+	0.8227	82.27%
CYP inhibitory promiscuity	-	0.9866	98.66%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6033	60.33%
Eye corrosion	-	0.9826	98.26%
Eye irritation	-	0.8994	89.94%
Skin irritation	-	0.7280	72.80%
Skin corrosion	-	0.9202	92.02%
Ames mutagenesis	-	0.5654	56.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7825	78.25%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8139	81.39%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.8753	87.53%
Acute Oral Toxicity (c)	III	0.5665	56.65%
Estrogen receptor binding	+	0.8060	80.60%
Androgen receptor binding	+	0.6889	68.89%
Thyroid receptor binding	+	0.6386	63.86%
Glucocorticoid receptor binding	+	0.8001	80.01%
Aromatase binding	+	0.5214	52.14%
PPAR gamma	+	0.8235	82.35%
Honey bee toxicity	-	0.6098	60.98%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.6860	68.60%

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	99.51%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	98.93%	96.38%
CHEMBL2581	P07339	Cathepsin D	96.65%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.75%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	94.86%	89.63%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	94.41%	96.47%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.14%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.84%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.67%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.97%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.89%	96.77%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	89.86%	83.57%
CHEMBL340	P08684	Cytochrome P450 3A4	89.73%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	89.05%	94.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.98%	96.90%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	88.97%	97.31%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.02%	99.23%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	87.62%	95.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.04%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.22%	91.07%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	86.11%	94.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.77%	96.00%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	84.42%	87.67%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.18%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.55%	86.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.53%	93.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.25%	93.56%
CHEMBL5028	O14672	ADAM10	82.76%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.59%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.08%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	80.52%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6443660
• LOTUS: LTS0119003
• wikiData: Q105105574