2-[(1S,6R,9S,12R,15S,18R,26R)-31-hydroxy-12-methoxycarbonyl-6,9,12,15,18,23,27,32-octamethyl-2,25-dioxaoctacyclo[24.5.3.01,26.03,24.05,22.06,19.09,18.010,15]tetratriaconta-3(24),4,20,22,32-pentaen-30-yl]prop-2-enoic acid

Details

• Internal ID: 3c4ee8de-a2bb-434e-a10c-41867509ec35
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-[(1S,6R,9S,12R,15S,18R,26R)-31-hydroxy-12-methoxycarbonyl-6,9,12,15,18,23,27,32-octamethyl-2,25-dioxaoctacyclo[24.5.3.01,26.03,24.05,22.06,19.09,18.010,15]tetratriaconta-3(24),4,20,22,32-pentaen-30-yl]prop-2-enoic acid
• SMILES (Canonical): CC1CCC(C(C23C1(CC=C2C)OC4=C(O3)C=C5C(=C4C)C=CC6C5(CCC7(C6(CCC8(C7CC(CC8)(C)C(=O)OC)C)C)C)C)O)C(=C)C(=O)O
• SMILES (Isomeric): CC1CCC(C([C@]23[C@]1(CC=C2C)OC4=C(O3)C=C5C(=C4C)C=CC6[C@]5(CC[C@@]7([C@@]6(CC[C@@]8(C7C[C@](CC8)(C)C(=O)OC)C)C)C)C)O)C(=C)C(=O)O
• InChI: InChI=1S/C45H60O7/c1-25-11-12-30(28(4)37(47)48)36(46)45-26(2)15-16-44(25,45)52-35-27(3)29-13-14-33-41(7,31(29)23-32(35)51-45)20-22-43(9)34-24-40(6,38(49)50-10)18-17-39(34,5)19-21-42(33,43)8/h13-15,23,25,30,33-34,36,46H,4,11-12,16-22,24H2,1-3,5-10H3,(H,47,48)/t25?,30?,33?,34?,36?,39-,40-,41+,42-,43+,44-,45+/m1/s1
• InChI Key: GRVKJPKZCOWZOU-IWPDTSBSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₆₀O₇
• Molecular Weight: 713.00 g/mol
• Exact Mass: 712.43390425 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 9.60

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
CHEMBL240	Q12809	HERG	99.09%	89.76%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.81%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.68%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.53%	96.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.09%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.81%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.31%	86.33%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.82%	96.38%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.15%	91.07%
CHEMBL2581	P07339	Cathepsin D	88.96%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.50%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.48%	92.94%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.06%	100.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	86.80%	82.38%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	85.57%	94.97%
CHEMBL4208	P20618	Proteasome component C5	84.65%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.82%	97.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.15%	94.80%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.79%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.78%	91.19%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.80%	97.21%
CHEMBL5028	O14672	ADAM10	80.36%	97.50%
CHEMBL1871	P10275	Androgen Receptor	80.06%	96.43%

Plants that contains it

• Cheiloclinium hippocrateoides

Cross-Links

• PubChem: 11331527
• LOTUS: LTS0236476
• wikiData: Q105016594