RS-22B

Details

• Internal ID: b3838561-9c8b-4478-9231-be8853fb9cbd
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: 3-[[(10E,12E,18E,20E)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-15-[(E)-10-[(N'-methylcarbamimidoyl)amino]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid
• InChI: InChI=1S/C55H93N3O17/c1-33-17-13-14-21-50(69)74-52(36(4)18-12-10-8-9-11-15-24-58-54(56)57-7)37(5)20-16-19-34(2)44(62)27-40(60)25-39(59)26-41(73-51(70)31-49(67)68)28-42-29-47(65)53(71)55(72,75-42)32-48(66)35(3)22-23-43(61)38(6)46(64)30-45(33)63/h8-9,13-14,16-17,19-21,33,35-48,52-53,59-66,71-72H,10-12,15,18,22-32H2,1-7H3,(H,67,68)(H3,56,57,58)/b9-8+,17-13+,20-16+,21-14+,34-19+
• InChI Key: AQRJZDXKNNHWLN-PSVQOQQQSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₉₃N₃O₁₇
• Molecular Weight: 1068.30 g/mol
• Exact Mass: 1067.65049851 g/mol
• Topological Polar Surface Area (TPSA): 352.00 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 2.98
• H-Bond Acceptor: 17
• H-Bond Donor: 13
• Rotatable Bonds: 12

Synonyms

• 3-[[(10E,12E,18E,20E)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-15-[(E)-10-[(N'-methylcarbamimidoyl)amino]dec-6-en-2-yl]-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	-	0.7330	73.30%
Caco-2	-	0.8624	86.24%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5557	55.57%
OATP2B1 inhibitior	-	0.8659	86.59%
OATP1B1 inhibitior	+	0.8102	81.02%
OATP1B3 inhibitior	+	0.9340	93.40%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9814	98.14%
P-glycoprotein inhibitior	+	0.7441	74.41%
P-glycoprotein substrate	+	0.8607	86.07%
CYP3A4 substrate	+	0.7415	74.15%
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	+	0.7935	79.35%
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	-	0.9003	90.03%
Skin irritation	-	0.7307	73.07%
Skin corrosion	-	0.9167	91.67%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7681	76.81%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.8073	80.73%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.8362	83.62%
Acute Oral Toxicity (c)	III	0.5712	57.12%
Estrogen receptor binding	+	0.8054	80.54%
Androgen receptor binding	+	0.6665	66.65%
Thyroid receptor binding	+	0.6223	62.23%
Glucocorticoid receptor binding	+	0.7755	77.55%
Aromatase binding	+	0.5262	52.62%
PPAR gamma	+	0.8213	82.13%
Honey bee toxicity	-	0.6490	64.90%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
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	99.66%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	99.32%	96.38%
CHEMBL230	P35354	Cyclooxygenase-2	97.45%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.72%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.65%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.38%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	94.47%	96.47%
CHEMBL2581	P07339	Cathepsin D	93.92%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.56%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.39%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	91.54%	91.19%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	90.80%	87.67%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	90.43%	95.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	90.19%	94.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.92%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.89%	96.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.85%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.62%	96.90%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.46%	93.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.19%	93.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.06%	91.07%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.04%	94.45%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	87.48%	97.31%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.34%	95.89%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	85.27%	94.08%
CHEMBL2514	O95665	Neurotensin receptor 2	85.16%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	84.46%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.77%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.66%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.06%	96.77%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	81.70%	92.32%
CHEMBL5028	O14672	ADAM10	81.65%	97.50%
CHEMBL261	P00915	Carbonic anhydrase I	81.25%	96.76%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	81.04%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.97%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10486301
• LOTUS: LTS0190812
• wikiData: Q77386239