Lobophorin C

Details

• Internal ID: 38e4aae0-7e4e-4ba7-8571-27b6fbe2a832
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: methyl N-[(2S,3S,4R,6R)-4-amino-6-[[(3S,6S,13R,16R,17R,18R,20R,21S,22R)-23-hydroxy-17-[(2S,4R,5S,6S)-5-hydroxy-4-[(2R,4R,5R,6S)-4-hydroxy-5-[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-(hydroxymethyl)-3,8,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy]-2,4-dimethyloxan-3-yl]carbamate
• SMILES (Canonical): CC1CC(C(C2C1C3(C(C=C2)C(=CCC(C(=CC4C=C(C(CC45C(=O)C(=C3O)C(=O)O5)C)CO)C)OC6CC(C(C(O6)C)NC(=O)OC)(C)N)C)C)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)OC9CC(C(C(O9)C)OC)O)O)C
• SMILES (Isomeric): C[C@@H]1C[C@H]([C@H]([C@H]2[C@H]1[C@@]3([C@H](C=C2)C(=CCC(C(=C[C@@H]4C=C([C@H](CC45C(=O)C(=C3O)C(=O)O5)C)CO)C)O[C@H]6C[C@@]([C@@H]([C@@H](O6)C)NC(=O)OC)(C)N)C)C)O[C@@H]7C[C@H]([C@H]([C@@H](O7)C)O)O[C@@H]8C[C@H]([C@H]([C@@H](O8)C)O[C@@H]9C[C@H]([C@H]([C@@H](O9)C)OC)O)O)C
• InChI: InChI=1S/C61H92N2O19/c1-27-14-17-42(78-47-25-59(10,62)54(35(9)77-47)63-58(71)73-13)28(2)19-37-20-36(26-64)31(5)24-61(37)56(69)48(57(70)82-61)55(68)60(11)39(27)16-15-38-49(60)29(3)18-30(4)51(38)80-46-23-43(50(67)32(6)74-46)79-44-22-41(66)53(34(8)76-44)81-45-21-40(65)52(72-12)33(7)75-45/h14-16,19-20,29-35,37-47,49-54,64-68H,17-18,21-26,62H2,1-13H3,(H,63,71)/t29-,30-,31+,32+,33+,34+,35+,37-,38-,39-,40-,41-,42?,43-,44-,45-,46-,47+,49+,50+,51-,52+,53+,54-,59-,60+,61?/m1/s1
• InChI Key: BFIFMYVVBKSDFE-OZRRPFOLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₉₂N₂O₁₉
• Molecular Weight: 1157.40 g/mol
• Exact Mass: 1156.62942871 g/mol
• Topological Polar Surface Area (TPSA): 292.00 Ų
• XlogP: 3.70

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	99.72%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.86%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.27%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.87%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.43%	95.56%
CHEMBL204	P00734	Thrombin	92.33%	96.01%
CHEMBL226	P30542	Adenosine A1 receptor	92.03%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.67%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.67%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	89.17%	94.73%
CHEMBL2581	P07339	Cathepsin D	88.87%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.28%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.73%	91.07%
CHEMBL2243	O00519	Anandamide amidohydrolase	87.47%	97.53%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.74%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.02%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.64%	99.23%
CHEMBL3437	Q16853	Amine oxidase, copper containing	84.51%	94.00%
CHEMBL5028	O14672	ADAM10	84.23%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.21%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.90%	99.17%
CHEMBL4208	P20618	Proteasome component C5	82.78%	90.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.76%	90.93%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.03%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587157
• LOTUS: LTS0090365
• wikiData: Q77559371