[6-[[(7E,11E)-3-formyl-5,25-dihydroxy-9-[5-(methoxycarbonylamino)-4,6-dimethyl-4-nitrooxan-2-yl]oxy-8,12,18,20,22-pentamethyl-23,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-3,7,11,14,24-pentaen-17-yl]oxy]-4-(5-hydroxy-6-methyloxan-2-yl)oxy-2-methyloxan-3-yl] acetate

Details

• Internal ID: 9d73e8f9-f66b-4adb-9dca-8acc9750c9e5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: [6-[[(7E,11E)-3-formyl-5,25-dihydroxy-9-[5-(methoxycarbonylamino)-4,6-dimethyl-4-nitrooxan-2-yl]oxy-8,12,18,20,22-pentamethyl-23,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-3,7,11,14,24-pentaen-17-yl]oxy]-4-(5-hydroxy-6-methyloxan-2-yl)oxy-2-methyloxan-3-yl] acetate
• InChI: InChI=1S/C55H76N2O19/c1-25-12-16-39(73-43-23-53(9,57(66)67)48(31(7)71-43)56-52(65)68-11)26(2)19-36-38(61)20-33(24-58)22-55(36)50(63)44(51(64)76-55)49(62)54(10)35(25)14-13-34-45(54)27(3)18-28(4)46(34)75-42-21-40(47(30(6)70-42)72-32(8)59)74-41-17-15-37(60)29(5)69-41/h12-14,19-20,24,27-31,34-43,45-48,60-61,64H,15-18,21-23H2,1-11H3,(H,56,65)/b25-12+,26-19+
• InChI Key: GXKMCNNBSHCLJC-WXQNOOIDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₇₆N₂O₁₉
• Molecular Weight: 1069.20 g/mol
• Exact Mass: 1068.50422820 g/mol
• Topological Polar Surface Area (TPSA): 287.00 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 5.57
• H-Bond Acceptor: 19
• H-Bond Donor: 4
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9286	92.86%
Caco-2	-	0.8612	86.12%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.3978	39.78%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7870	78.70%
OATP1B3 inhibitior	+	0.9342	93.42%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7822	78.22%
BSEP inhibitior	+	0.9497	94.97%
P-glycoprotein inhibitior	+	0.7503	75.03%
P-glycoprotein substrate	+	0.8360	83.60%
CYP3A4 substrate	+	0.7628	76.28%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8671	86.71%
CYP3A4 inhibition	+	0.5079	50.79%
CYP2C9 inhibition	-	0.6364	63.64%
CYP2C19 inhibition	-	0.6066	60.66%
CYP2D6 inhibition	-	0.8652	86.52%
CYP1A2 inhibition	-	0.6817	68.17%
CYP2C8 inhibition	+	0.8308	83.08%
CYP inhibitory promiscuity	-	0.6155	61.55%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Danger	0.4682	46.82%
Eye corrosion	-	0.9777	97.77%
Eye irritation	-	0.9004	90.04%
Skin irritation	-	0.7467	74.67%
Skin corrosion	-	0.9113	91.13%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7324	73.24%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.6793	67.93%
skin sensitisation	-	0.8262	82.62%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.7436	74.36%
Acute Oral Toxicity (c)	III	0.5441	54.41%
Estrogen receptor binding	+	0.8063	80.63%
Androgen receptor binding	+	0.7577	75.77%
Thyroid receptor binding	+	0.6408	64.08%
Glucocorticoid receptor binding	+	0.7794	77.94%
Aromatase binding	+	0.6471	64.71%
PPAR gamma	+	0.8195	81.95%
Honey bee toxicity	-	0.5760	57.60%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9711	97.11%

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	99.31%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.31%	95.56%
CHEMBL2581	P07339	Cathepsin D	95.68%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.73%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.81%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.06%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	90.82%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.41%	99.23%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.26%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.98%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.98%	91.07%
CHEMBL1871	P10275	Androgen Receptor	87.69%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.28%	97.09%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	86.58%	95.64%
CHEMBL5028	O14672	ADAM10	86.53%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.06%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.77%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.76%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.65%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	85.58%	94.73%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.21%	91.24%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.05%	99.15%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.55%	94.33%
CHEMBL2243	O00519	Anandamide amidohydrolase	83.43%	97.53%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	83.16%	98.11%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.16%	97.14%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.97%	96.90%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.62%	96.77%
CHEMBL3038469	P24941	CDK2/Cyclin A	82.28%	91.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.13%	95.89%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.59%	93.40%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.51%	95.58%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.13%	92.88%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.49%	94.23%
CHEMBL4208	P20618	Proteasome component C5	80.34%	90.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.18%	97.33%

Plants that contains it

• Buddleja officinalis

Cross-Links

• PubChem: 9963358
• LOTUS: LTS0264104
• wikiData: Q105276801