Methyl 2-hydroxy-9-(13,14,16,27,28-pentahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracontan-3-yl)nona-4,7-dienoate

Details

• Internal ID: baa8e2d3-6fa3-40f1-8cb0-6cab17009460
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: methyl 2-hydroxy-9-(13,14,16,27,28-pentahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracontan-3-yl)nona-4,7-dienoate
• InChI: InChI=1S/C53H86O18/c1-31-19-22-51-24-21-42(63-5)49(70-51)48(60)46(58)32(2)17-18-36-27-37(62-4)29-52(67-36)23-20-33(3)53(71-52)30-44(40(69-53)15-11-9-7-8-10-14-38(55)50(61)64-6)66-45(57)28-35-13-12-16-41(65-35)47(59)39(56)25-34(54)26-43(31)68-51/h8-11,31-44,46-49,54-56,58-60H,7,12-30H2,1-6H3
• InChI Key: QYIIDFSIPVFWGM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₈₆O₁₈
• Molecular Weight: 1011.20 g/mol
• Exact Mass: 1010.58141589 g/mol
• Topological Polar Surface Area (TPSA): 248.00 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.58
• H-Bond Acceptor: 18
• H-Bond Donor: 6
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5688	56.88%
Caco-2	-	0.8703	87.03%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7321	73.21%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7824	78.24%
OATP1B3 inhibitior	+	0.8242	82.42%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9886	98.86%
P-glycoprotein inhibitior	+	0.7529	75.29%
P-glycoprotein substrate	+	0.7720	77.20%
CYP3A4 substrate	+	0.7502	75.02%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8863	88.63%
CYP3A4 inhibition	-	0.7254	72.54%
CYP2C9 inhibition	-	0.9084	90.84%
CYP2C19 inhibition	-	0.8868	88.68%
CYP2D6 inhibition	-	0.9427	94.27%
CYP1A2 inhibition	-	0.9271	92.71%
CYP2C8 inhibition	+	0.8185	81.85%
CYP inhibitory promiscuity	-	0.9737	97.37%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6179	61.79%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9065	90.65%
Skin irritation	-	0.5847	58.47%
Skin corrosion	-	0.9220	92.20%
Ames mutagenesis	-	0.5119	51.19%
Human Ether-a-go-go-Related Gene inhibition	+	0.8058	80.58%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.5108	51.08%
skin sensitisation	-	0.9069	90.69%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.7456	74.56%
Acute Oral Toxicity (c)	I	0.5763	57.63%
Estrogen receptor binding	+	0.8348	83.48%
Androgen receptor binding	+	0.7373	73.73%
Thyroid receptor binding	+	0.5449	54.49%
Glucocorticoid receptor binding	+	0.7260	72.60%
Aromatase binding	+	0.5951	59.51%
PPAR gamma	+	0.7981	79.81%
Honey bee toxicity	-	0.6518	65.18%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9488	94.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.98%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.85%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	98.45%	96.61%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	97.31%	96.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.75%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.17%	97.09%
CHEMBL2581	P07339	Cathepsin D	94.46%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.54%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.99%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.34%	95.89%
CHEMBL1902	P62942	FK506-binding protein 1A	90.60%	97.05%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.31%	92.62%
CHEMBL204	P00734	Thrombin	86.86%	96.01%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	86.42%	95.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.20%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.28%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.17%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.60%	89.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.66%	92.88%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.54%	91.07%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.96%	89.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.95%	96.77%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.71%	95.50%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.20%	98.05%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.01%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	81.90%	91.19%
CHEMBL1075317	P61964	WD repeat-containing protein 5	81.75%	96.33%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.50%	91.71%
CHEMBL5028	O14672	ADAM10	80.73%	97.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.64%	86.33%
CHEMBL5255	O00206	Toll-like receptor 4	80.36%	92.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.15%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.07%	96.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74218259
• LOTUS: LTS0211030
• wikiData: Q105230167