26-[6-[4-(4,5-Dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-2,4-dihydroxy-3,5,8-trimethylnonyl]-8,14,18-trihydroxy-16-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-11,25-dimethyl-1-oxacyclohexacosa-11,19,21,23-tetraene-2,10-dione

Details

• Internal ID: 570004f2-c5c3-472e-82c9-425d4a5e1c86
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: 26-[6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-2,4-dihydroxy-3,5,8-trimethylnonyl]-8,14,18-trihydroxy-16-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-11,25-dimethyl-1-oxacyclohexacosa-11,19,21,23-tetraene-2,10-dione
• InChI: InChI=1S/C58H98O19/c1-32(2)24-48(76-54-31-50(58(69)39(9)73-54)77-52-29-46(64)56(67)37(7)71-52)36(6)55(66)35(5)45(63)28-47-34(4)18-14-11-12-15-19-40(59)25-43(74-53-30-49(70-10)57(68)38(8)72-53)26-42(61)23-22-33(3)44(62)27-41(60)20-16-13-17-21-51(65)75-47/h11-12,14-15,18-19,22,32,34-43,45-50,52-61,63-64,66-69H,13,16-17,20-21,23-31H2,1-10H3
• InChI Key: YHKHXAQVOCOLJP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₉₈O₁₉
• Molecular Weight: 1099.40 g/mol
• Exact Mass: 1098.67023089 g/mol
• Topological Polar Surface Area (TPSA): 290.00 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 4.77
• H-Bond Acceptor: 19
• H-Bond Donor: 9
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6084	60.84%
Caco-2	-	0.8660	86.60%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7827	78.27%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8327	83.27%
OATP1B3 inhibitior	+	0.8628	86.28%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9897	98.97%
P-glycoprotein inhibitior	+	0.7435	74.35%
P-glycoprotein substrate	+	0.8037	80.37%
CYP3A4 substrate	+	0.7393	73.93%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9029	90.29%
CYP3A4 inhibition	-	0.7088	70.88%
CYP2C9 inhibition	-	0.8495	84.95%
CYP2C19 inhibition	-	0.7713	77.13%
CYP2D6 inhibition	-	0.9051	90.51%
CYP1A2 inhibition	-	0.9240	92.40%
CYP2C8 inhibition	+	0.7209	72.09%
CYP inhibitory promiscuity	-	0.9619	96.19%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7212	72.12%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.9005	90.05%
Skin irritation	-	0.6777	67.77%
Skin corrosion	-	0.9484	94.84%
Ames mutagenesis	-	0.6654	66.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8137	81.37%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.8590	85.90%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.8979	89.79%
Acute Oral Toxicity (c)	III	0.4987	49.87%
Estrogen receptor binding	+	0.8219	82.19%
Androgen receptor binding	+	0.6472	64.72%
Thyroid receptor binding	+	0.6661	66.61%
Glucocorticoid receptor binding	+	0.8115	81.15%
Aromatase binding	+	0.5443	54.43%
PPAR gamma	+	0.8329	83.29%
Honey bee toxicity	-	0.6125	61.25%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9620	96.20%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.46%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.89%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.38%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.89%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.12%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.53%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.11%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.37%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.07%	95.89%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.80%	90.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.52%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.29%	96.47%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.97%	96.38%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.69%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.34%	96.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.22%	97.14%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	86.58%	89.67%
CHEMBL5255	O00206	Toll-like receptor 4	86.25%	92.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.18%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.77%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.38%	100.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.17%	97.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.91%	95.50%
CHEMBL2535	P11166	Glucose transporter	84.00%	98.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.02%	92.62%
CHEMBL1937	Q92769	Histone deacetylase 2	82.86%	94.75%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.65%	89.50%
CHEMBL3401	O75469	Pregnane X receptor	82.23%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.75%	94.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.17%	90.93%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.02%	96.77%
CHEMBL3837	P07711	Cathepsin L	80.24%	96.61%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163047943
• LOTUS: LTS0263868
• wikiData: Q104201707