Saccharosacrin F

Details

• Internal ID: 897b3664-fd35-42f2-ac62-744f67222f47
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: N-[6-[[(7E,11E)-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
• SMILES (Canonical): CCCC1CC23C(C=C1)C=C(C(C(C=C(C4C=CC5C(C4(C(=C(C2=O)C(=O)O3)O)C)C(CC(C5OC6CCC(C(O6)C)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)O)O)OC9CCC(C(O9)C)O)C)C)C)C)OC1CC(C(C(O1)C)NC(=O)C)(C)O)C
• SMILES (Isomeric): CCCC1CC23C(C=C1)/C=C(/C(C(/C=C(/C4C=CC5C(C4(C(=C(C2=O)C(=O)O3)O)C)C(CC(C5OC6CCC(C(O6)C)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)O)O)OC9CCC(C(O9)C)O)C)C)\C)C)OC1CC(C(C(O1)C)NC(=O)C)(C)O)\C
• 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)/b32-25+,36-27+,63-56?
• InChI Key: LBCQGQTZUGGFHD-GQCVMVRHSA-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

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

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: 139584844
• LOTUS: LTS0070080
• wikiData: Q77376830