methyl (2S,3S,4S,5R,6R)-6-[[(1R,2S,4S,5S,8R,10S,14R,15R,18S,20R)-1,2,8,15,19,19-hexamethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate

Details

• Internal ID: 8256089a-f3eb-4abe-801b-4657f871ad5d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: methyl (2S,3S,4S,5R,6R)-6-[[(1R,2S,4S,5S,8R,10S,14R,15R,18S,20R)-1,2,8,15,19,19-hexamethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate
• SMILES (Canonical): CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)OC)O)O)OC5C(C(C(CO5)O)O)O)C)CC=C6C3(CC7C8(CCC7(C6C8)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)C
• SMILES (Isomeric): C[C@]12CC[C@@]3([C@H]1C[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)OC)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)C)[C@@H]3C2)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O
• InChI: InChI=1S/C47H72O18/c1-42(2)24-10-13-45(5)25(44(24,4)12-11-27(42)62-40-36(32(54)31(53)35(63-40)37(57)59-7)64-38-33(55)28(50)22(49)19-60-38)9-8-20-21-16-43(3)14-15-47(21,26(43)17-46(20,45)6)41(58)65-39-34(56)30(52)29(51)23(18-48)61-39/h8,21-36,38-40,48-56H,9-19H2,1-7H3/t21-,22+,23+,24-,25+,26-,27-,28-,29+,30-,31-,32-,33+,34+,35-,36+,38-,39-,40+,43+,44-,45+,46+,47+/m0/s1
• InChI Key: RMFWYMLKYCMXPZ-JAVKWJGGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₂O₁₈
• Molecular Weight: 925.10 g/mol
• Exact Mass: 924.47186544 g/mol
• Topological Polar Surface Area (TPSA): 281.00 Ų
• XlogP: 2.30

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	98.66%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.30%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.38%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.89%	97.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	89.32%	94.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.84%	94.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.97%	96.77%
CHEMBL221	P23219	Cyclooxygenase-1	85.28%	90.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.10%	92.62%
CHEMBL2581	P07339	Cathepsin D	84.64%	98.95%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.82%	91.24%
CHEMBL5255	O00206	Toll-like receptor 4	83.73%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.49%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.31%	95.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.99%	95.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.74%	97.25%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.67%	91.07%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.29%	95.83%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.28%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.26%	97.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.09%	96.61%
CHEMBL5028	O14672	ADAM10	80.04%	97.50%

Plants that contains it

• Hebanthe eriantha

Cross-Links

• PubChem: 163053299
• LOTUS: LTS0192862
• wikiData: Q105240749