methyl (2Z)-2-[(1R,2S,8R,9S,10S,12R,13R,14S,17S,19R,20S,21R)-5-(acetyloxymethyl)-9,21-dihydroxy-9-(hydroxymethyl)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate

Details

• Internal ID: 78fe3336-c0c0-4cfd-8149-8e0036a96970
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: methyl (2Z)-2-[(1R,2S,8R,9S,10S,12R,13R,14S,17S,19R,20S,21R)-5-(acetyloxymethyl)-9,21-dihydroxy-9-(hydroxymethyl)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate
• SMILES (Canonical): CC(=C1C2C3=C(CC4C25C(=C(C(=O)O5)COC(=O)C)CC6C4(C7CC7C6(CO)O)C)C8CC8C3(C(C1=O)O)C)C(=O)OC
• SMILES (Isomeric): C/C(=C/1\[C@H]2C3=C(C[C@@H]4[C@@]25C(=C(C(=O)O5)COC(=O)C)C[C@@H]6[C@]4([C@@H]7C[C@@H]7[C@]6(CO)O)C)[C@H]8C[C@H]8[C@@]3([C@H](C1=O)O)C)/C(=O)OC
• InChI: InChI=1S/C33H38O10/c1-12(28(38)41-5)23-25-24-15(14-6-17(14)31(24,4)27(37)26(23)36)7-22-30(3)19-8-20(19)32(40,11-34)21(30)9-18-16(10-42-13(2)35)29(39)43-33(18,22)25/h14,17,19-22,25,27,34,37,40H,6-11H2,1-5H3/b23-12-/t14-,17-,19-,20+,21-,22+,25+,27+,30-,31+,32+,33+/m1/s1
• InChI Key: SFPLEXXZIXLWLD-QWPKGRPVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₃₈O₁₀
• Molecular Weight: 594.60 g/mol
• Exact Mass: 594.24649740 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: -0.10

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	98.96%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.41%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.20%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.86%	96.09%
CHEMBL299	P17252	Protein kinase C alpha	95.78%	98.03%
CHEMBL2996	Q05655	Protein kinase C delta	95.51%	97.79%
CHEMBL2581	P07339	Cathepsin D	94.79%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.76%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.69%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	89.23%	95.93%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.18%	97.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.41%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.96%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.62%	96.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.62%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.04%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.18%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.17%	86.33%

Plants that contains it

• Chloranthus fortunei

Cross-Links

• PubChem: 163105955
• LOTUS: LTS0063767
• wikiData: Q105251921