2-Methyl-1-[9-methyl-11-(1,5,9,11,21,23,25,32-octahydroxy-10,14,20,24,28-pentamethyl-17-oxo-2,16,30-trioxatricyclo[27.3.1.13,31]tetratriaconta-12,18-dien-15-yl)dodec-4-enyl]guanidine

Details

• Internal ID: 25f28b2a-2996-44bd-ba36-62bd1a3428ce
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: 2-methyl-1-[9-methyl-11-(1,5,9,11,21,23,25,32-octahydroxy-10,14,20,24,28-pentamethyl-17-oxo-2,16,30-trioxatricyclo[27.3.1.13,31]tetratriaconta-12,18-dien-15-yl)dodec-4-enyl]guanidine
• InChI: InChI=1S/C51H91N3O12/c1-31(16-13-11-9-10-12-14-25-54-50(52)53-8)26-35(5)48-34(4)20-23-41(57)36(6)40(56)18-15-17-38(55)27-39-28-45-49(62)51(63,66-39)30-46(64-45)33(3)19-22-42(58)37(7)44(60)29-43(59)32(2)21-24-47(61)65-48/h9-10,20-21,23-24,31-46,48-49,55-60,62-63H,11-19,22,25-30H2,1-8H3,(H3,52,53,54)
• InChI Key: QMEHAVZYYZCGEY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₉₁N₃O₁₂
• Molecular Weight: 938.30 g/mol
• Exact Mass: 937.66027535 g/mol
• Topological Polar Surface Area (TPSA): 257.00 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 4.80
• H-Bond Acceptor: 13
• H-Bond Donor: 10
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6153	61.53%
Caco-2	-	0.8663	86.63%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4223	42.23%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7979	79.79%
OATP1B3 inhibitior	+	0.9290	92.90%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9687	96.87%
P-glycoprotein inhibitior	+	0.7415	74.15%
P-glycoprotein substrate	+	0.8626	86.26%
CYP3A4 substrate	+	0.7321	73.21%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8795	87.95%
CYP3A4 inhibition	-	0.9321	93.21%
CYP2C9 inhibition	-	0.8539	85.39%
CYP2C19 inhibition	-	0.8208	82.08%
CYP2D6 inhibition	-	0.8794	87.94%
CYP1A2 inhibition	-	0.8628	86.28%
CYP2C8 inhibition	+	0.7013	70.13%
CYP inhibitory promiscuity	-	0.9890	98.90%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5970	59.70%
Eye corrosion	-	0.9833	98.33%
Eye irritation	-	0.9052	90.52%
Skin irritation	-	0.7287	72.87%
Skin corrosion	-	0.9156	91.56%
Ames mutagenesis	-	0.5970	59.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7574	75.74%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8012	80.12%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.7042	70.42%
Acute Oral Toxicity (c)	III	0.5784	57.84%
Estrogen receptor binding	+	0.8206	82.06%
Androgen receptor binding	+	0.6445	64.45%
Thyroid receptor binding	+	0.5622	56.22%
Glucocorticoid receptor binding	+	0.7608	76.08%
Aromatase binding	+	0.5659	56.59%
PPAR gamma	+	0.8207	82.07%
Honey bee toxicity	-	0.7075	70.75%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	-	0.4303	43.03%

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	99.64%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	97.68%	96.38%
CHEMBL2581	P07339	Cathepsin D	96.11%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.93%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.55%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.11%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.10%	96.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	93.18%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	93.02%	95.93%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.97%	93.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.47%	89.34%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.40%	96.47%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.22%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.58%	97.25%
CHEMBL2514	O95665	Neurotensin receptor 2	88.98%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.80%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	88.28%	91.03%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	87.60%	83.10%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.38%	89.00%
CHEMBL5646	Q6L5J4	FML2_HUMAN	86.98%	100.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	86.43%	98.05%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	86.33%	95.71%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	86.25%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.79%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.88%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.73%	99.17%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.69%	95.58%
CHEMBL3401	O75469	Pregnane X receptor	84.47%	94.73%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.36%	96.90%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.91%	93.00%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	83.12%	94.01%
CHEMBL4581	P52732	Kinesin-like protein 1	82.23%	93.18%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.21%	86.33%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.41%	89.50%
CHEMBL4506	Q96EB6	NAD-dependent deacetylase sirtuin 1	81.13%	88.33%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.96%	95.83%
CHEMBL4588	P22894	Matrix metalloproteinase 8	80.90%	94.66%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.35%	96.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.33%	92.88%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162936184
• LOTUS: LTS0037112
• wikiData: Q105223923