N-[6-[[17-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-23-hydroxy-8,10,12,18,20,22-hexamethyl-25,27-dioxo-3-propyl-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl]acetamide

Details

• Internal ID: a19ff075-acbe-413a-bb9d-4c4d010df03d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: N-[6-[[17-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-23-hydroxy-8,10,12,18,20,22-hexamethyl-25,27-dioxo-3-propyl-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl]acetamide
• InChI: InChI=1S/C68H103NO19/c1-15-16-43-17-18-44-27-36(6)59(87-55-31-66(13,77)62(41(11)82-55)69-42(12)70)34(4)25-32(2)46-20-19-45-57(67(46,14)63(74)56-64(75)68(44,30-43)88-65(56)76)33(3)26-35(5)60(45)85-52-24-22-49(38(8)79-52)83-54-29-50(84-51-23-21-47(71)37(7)78-51)61(40(10)81-54)86-53-28-48(72)58(73)39(9)80-53/h17-20,25,27,33-35,37-41,43-55,57-62,71-74,77H,15-16,21-24,26,28-31H2,1-14H3,(H,69,70)
• InChI Key: LBCQGQTZUGGFHD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₈H₁₀₃NO₁₉
• Molecular Weight: 1238.50 g/mol
• Exact Mass: 1237.71243006 g/mol
• Topological Polar Surface Area (TPSA): 266.00 Ų
• XlogP: 7.60
• Atomic LogP (AlogP): 8.02
• H-Bond Acceptor: 19
• H-Bond Donor: 6
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9568	95.68%
Caco-2	-	0.8601	86.01%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5951	59.51%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8067	80.67%
OATP1B3 inhibitior	+	0.9111	91.11%
MATE1 inhibitior	-	0.9646	96.46%
OCT2 inhibitior	-	0.8822	88.22%
BSEP inhibitior	+	0.9889	98.89%
P-glycoprotein inhibitior	+	0.7449	74.49%
P-glycoprotein substrate	+	0.8533	85.33%
CYP3A4 substrate	+	0.7608	76.08%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8783	87.83%
CYP3A4 inhibition	-	0.6553	65.53%
CYP2C9 inhibition	-	0.8293	82.93%
CYP2C19 inhibition	-	0.8500	85.00%
CYP2D6 inhibition	-	0.9318	93.18%
CYP1A2 inhibition	-	0.8799	87.99%
CYP2C8 inhibition	+	0.7989	79.89%
CYP inhibitory promiscuity	-	0.7980	79.80%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.4583	45.83%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.8979	89.79%
Skin irritation	-	0.6486	64.86%
Skin corrosion	-	0.9182	91.82%
Ames mutagenesis	-	0.5270	52.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7870	78.70%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.6675	66.75%
skin sensitisation	-	0.8473	84.73%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.7545	75.45%
Acute Oral Toxicity (c)	III	0.5410	54.10%
Estrogen receptor binding	+	0.7864	78.64%
Androgen receptor binding	+	0.7639	76.39%
Thyroid receptor binding	+	0.6797	67.97%
Glucocorticoid receptor binding	+	0.8240	82.40%
Aromatase binding	+	0.6397	63.97%
PPAR gamma	+	0.8370	83.70%
Honey bee toxicity	-	0.6213	62.13%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9760	97.60%

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	99.49%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	99.33%	83.82%
CHEMBL2581	P07339	Cathepsin D	97.65%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.53%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.71%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.30%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	93.01%	96.95%
CHEMBL221	P23219	Cyclooxygenase-1	91.81%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.81%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.24%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.79%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.40%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.77%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.31%	85.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.76%	95.89%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	87.63%	95.64%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.97%	94.33%
CHEMBL226	P30542	Adenosine A1 receptor	84.99%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	84.85%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.63%	97.21%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.22%	97.14%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.97%	90.93%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.93%	96.77%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.35%	93.56%
CHEMBL4208	P20618	Proteasome component C5	82.12%	90.00%
CHEMBL5255	O00206	Toll-like receptor 4	82.09%	92.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.48%	91.24%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.38%	96.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76169555
• LOTUS: LTS0105971
• wikiData: Q104170782