Lobophorin I

Details

• Internal ID: d6dc159c-cd0c-46af-b5a9-9910d8fe52fb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: methyl N-[(2S,3S,4R,6R)-6-[[(3S,6R,13R,16R,17R,18R,20R,21S,22R)-4-formyl-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-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-dimethyl-4-nitrooxan-3-yl]carbamate
• InChI: InChI=1S/C61H88N2O21/c1-27-14-17-42(80-47-25-59(10,63(72)73)54(35(9)79-47)62-58(71)75-13)28(2)19-37-20-36(26-64)31(5)24-61(37)56(69)48(57(70)84-61)55(68)60(11)39(27)16-15-38-49(60)29(3)18-30(4)51(38)82-46-23-43(50(67)32(6)76-46)81-44-22-41(66)53(34(8)78-44)83-45-21-40(65)52(74-12)33(7)77-45/h14-16,19-20,26,29-35,37-47,49-54,65-68H,17-18,21-25H2,1-13H3,(H,62,71)/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: FKPHBCYNXIGWLW-OZRRPFOLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₈₈N₂O₂₁
• Molecular Weight: 1185.30 g/mol
• Exact Mass: 1184.58795782 g/mol
• Topological Polar Surface Area (TPSA): 309.00 Ų
• XlogP: 5.50

Synonyms

• RefChem:153896
• methyl N-((2R,3R,4S,6R)-6-(((1S,3R,6R,7E,9S,11E,13S,16S,17S,18S,20S,21R,22S)-4-formyl-23-hydroxy-17-((2R,4R,5S,6S)-5-hydroxy-4-((2S,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-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-dimethyl-4-nitrooxan-3-yl)carbamate
• methyl N-[(2R,3R,4S,6R)-6-[[(1S,3R,6R,7E,9S,11E,13S,16S,17S,18S,20S,21R,22S)-4-formyl-23-hydroxy-17-[(2R,4R,5S,6S)-5-hydroxy-4-[(2S,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-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-dimethyl-4-nitrooxan-3-yl]carbamate
• CHEBI:202112

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	99.11%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.14%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.89%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	94.46%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.72%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	92.14%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.08%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.11%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.94%	97.09%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	89.30%	95.64%
CHEMBL2581	P07339	Cathepsin D	89.06%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.94%	94.73%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.19%	92.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.03%	99.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.31%	91.24%
CHEMBL340	P08684	Cytochrome P450 3A4	85.00%	91.19%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.75%	92.88%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.03%	100.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.95%	97.33%
CHEMBL1871	P10275	Androgen Receptor	83.76%	96.43%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.11%	85.14%
CHEMBL4208	P20618	Proteasome component C5	82.83%	90.00%
CHEMBL5028	O14672	ADAM10	82.53%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584450
• LOTUS: LTS0076087
• wikiData: Q77369228