[(1R,2S,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R,23Z)-5-(acetyloxymethyl)-9,21-dihydroxy-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-9-yl]methyl 3-methylbut-2-enoate

Details

• Internal ID: 8c1b3d46-cc63-4930-ba0e-bc1d276fac2c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(1R,2S,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R,23Z)-5-(acetyloxymethyl)-9,21-dihydroxy-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-9-yl]methyl 3-methylbut-2-enoate
• SMILES (Canonical): CC(=CC(=O)OCC1(C2CC2C3(C1CC4=C(C(=O)OC45C3CC6=C7C5C(=C(C)C(=O)OC)C(=O)C(C7(C8C6C8)C)O)COC(=O)C)C)O)C
• SMILES (Isomeric): CC(=CC(=O)OC[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)COC(=O)C)C)O)C
• InChI: InChI=1S/C38H44O11/c1-15(2)8-27(40)48-14-37(45)24-11-23(24)35(5)25(37)12-22-20(13-47-17(4)39)34(44)49-38(22)26(35)10-19-18-9-21(18)36(6)29(19)30(38)28(31(41)32(36)42)16(3)33(43)46-7/h8,18,21,23-26,30,32,42,45H,9-14H2,1-7H3/b28-16-/t18-,21-,23-,24+,25-,26+,30+,32+,35+,36+,37+,38+/m1/s1
• InChI Key: FXXDZYIYSHRRHM-IXUYYVEPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₄O₁₁
• Molecular Weight: 676.70 g/mol
• Exact Mass: 676.28836222 g/mol
• Topological Polar Surface Area (TPSA): 163.00 Ų
• XlogP: 1.90

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	98.77%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.60%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.52%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.31%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.32%	98.95%
CHEMBL299	P17252	Protein kinase C alpha	95.39%	98.03%
CHEMBL2996	Q05655	Protein kinase C delta	91.72%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.53%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.37%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.95%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.81%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.13%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.77%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.41%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.40%	91.07%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.99%	96.95%
CHEMBL1902	P62942	FK506-binding protein 1A	84.38%	97.05%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.17%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.04%	82.69%
CHEMBL3401	O75469	Pregnane X receptor	82.43%	94.73%
CHEMBL5957	P21589	5'-nucleotidase	81.44%	97.78%
CHEMBL204	P00734	Thrombin	80.40%	96.01%

Plants that contains it

• Chloranthus fortunei

Cross-Links

• PubChem: 137657996
• LOTUS: LTS0045478
• wikiData: Q105004340