4-[[(1R,2S,8R,9R,10S,12R,13R,14S,17S,19R,20S,21R,23Z)-9,21-dihydroxy-9-[(E)-4-hydroxy-3-methylbut-2-enoyl]oxy-23-(1-methoxy-1-oxopropan-2-ylidene)-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-5-yl]oxy]-4-oxobutanoic acid

Details

• Internal ID: e314741e-9fab-4333-a67b-5945f095e4c0
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
• IUPAC Name: 4-[[(1R,2S,8R,9R,10S,12R,13R,14S,17S,19R,20S,21R,23Z)-9,21-dihydroxy-9-[(E)-4-hydroxy-3-methylbut-2-enoyl]oxy-23-(1-methoxy-1-oxopropan-2-ylidene)-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-5-yl]oxy]-4-oxobutanoic acid
• SMILES (Canonical): CC(=CC(=O)OC1(C2CC2C3(C1CC4=C(C(=O)OC45C3CC6=C7C5C(=C(C)C(=O)OC)C(=O)C(C7(C8C6C8)C)O)OC(=O)CCC(=O)O)C)O)CO
• SMILES (Isomeric): C/C(=C\C(=O)O[C@@]1([C@H]2C[C@H]2[C@]3([C@H]1CC4=C(C(=O)O[C@]45[C@H]3CC6=C7[C@@H]5/C(=C(\C)/C(=O)OC)/C(=O)[C@@H]([C@]7([C@H]8[C@@H]6C8)C)O)OC(=O)CCC(=O)O)C)O)/CO
• InChI: InChI=1S/C38H42O14/c1-14(13-39)8-26(43)51-38(48)20-11-19(20)35(3)22-10-17-16-9-18(16)36(4)28(17)29(27(30(44)32(36)45)15(2)33(46)49-5)37(22)21(12-23(35)38)31(34(47)52-37)50-25(42)7-6-24(40)41/h8,16,18-20,22-23,29,32,39,45,48H,6-7,9-13H2,1-5H3,(H,40,41)/b14-8+,27-15-/t16-,18-,19-,20+,22+,23-,29+,32+,35-,36+,37+,38-/m1/s1
• InChI Key: AWMOJZCOHADKON-NTIDOFDSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₂O₁₄
• Molecular Weight: 722.70 g/mol
• Exact Mass: 722.25745601 g/mol
• Topological Polar Surface Area (TPSA): 220.00 Ų
• XlogP: 1.00

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	99.53%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.51%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.36%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.81%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.65%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.61%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.28%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.06%	99.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.06%	97.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.27%	91.07%
CHEMBL340	P08684	Cytochrome P450 3A4	87.24%	91.19%
CHEMBL4040	P28482	MAP kinase ERK2	86.95%	83.82%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.64%	99.23%
CHEMBL2996	Q05655	Protein kinase C delta	86.59%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.48%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.56%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.77%	89.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.58%	96.90%

Plants that contains it

• Chloranthus fortunei

Cross-Links

• PubChem: 101865173
• LOTUS: LTS0083720
• wikiData: Q104920134