1-[(5S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-5-methoxy-3,3-dimethylcyclopenten-1-yl]ethanone

Details

• Internal ID: 138bb7cc-1cd9-41a8-88be-bdf2b171e37e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 1-[(5S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-5-methoxy-3,3-dimethylcyclopenten-1-yl]ethanone
• SMILES (Canonical): CC(=CC=CC=C(C)C=CC=C(C)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=CC3=C(C(CC3(C)C)OC)C(=O)C
• SMILES (Isomeric): C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\C)/C=C/C3=C([C@H](CC3(C)C)OC)C(=O)C
• InChI: InChI=1S/C41H56O4/c1-29(18-14-20-31(3)22-23-35-37(33(5)42)36(44-11)28-38(35,6)7)16-12-13-17-30(2)19-15-21-32(4)24-25-41-39(8,9)26-34(43)27-40(41,10)45-41/h12-25,34,36,43H,26-28H2,1-11H3/b13-12+,18-14+,19-15+,23-22+,25-24+,29-16+,30-17+,31-20+,32-21+/t34-,36-,40+,41-/m0/s1
• InChI Key: TZVLSBKJAVHHRO-CPTRGGLZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₅₆O₄
• Molecular Weight: 612.90 g/mol
• Exact Mass: 612.41786026 g/mol
• Topological Polar Surface Area (TPSA): 59.10 Ų
• XlogP: 9.90

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.58%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.28%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.09%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.30%	89.00%
CHEMBL2061	P19793	Retinoid X receptor alpha	86.60%	91.67%
CHEMBL1870	P28702	Retinoid X receptor beta	84.89%	95.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.75%	96.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.42%	89.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.11%	96.95%
CHEMBL4040	P28482	MAP kinase ERK2	82.83%	83.82%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.83%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.27%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	81.89%	90.17%
CHEMBL2004	P48443	Retinoid X receptor gamma	81.81%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.64%	91.19%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.30%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.26%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.22%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.04%	95.89%

Plants that contains it

• Pittosporum tobira

Cross-Links

• PubChem: 163014854
• LOTUS: LTS0133803
• wikiData: Q105268435