(2S,3R,6E,10E,14E,18E,22R)-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraene-1,2,3,22,23-pentol

Details

• Internal ID: 068ea3af-f7f6-4ba9-ac13-7be0bec22df1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2S,3R,6E,10E,14E,18E,22R)-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraene-1,2,3,22,23-pentol
• SMILES (Canonical): CC(=CCCC=C(C)CCC=C(C)CCC(C(C)(CO)O)O)CCC=C(C)CCC(C(C)(C)O)O
• SMILES (Isomeric): C/C(=C\CC/C=C(\C)/CC/C=C(\C)/CC[C@H](C(C)(C)O)O)/CC/C=C(\C)/CC[C@H]([C@](C)(CO)O)O
• InChI: InChI=1S/C30H54O5/c1-23(14-10-16-25(3)18-20-27(32)29(5,6)34)12-8-9-13-24(2)15-11-17-26(4)19-21-28(33)30(7,35)22-31/h12-13,16-17,27-28,31-35H,8-11,14-15,18-22H2,1-7H3/b23-12+,24-13+,25-16+,26-17+/t27-,28-,30+/m1/s1
• InChI Key: WRTOUBQZZGFLLV-YJHFBYOXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₄O₅
• Molecular Weight: 494.70 g/mol
• Exact Mass: 494.39712482 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 5.90

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.06%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.57%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.11%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.10%	85.14%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.01%	97.29%
CHEMBL3401	O75469	Pregnane X receptor	89.16%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.45%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	85.30%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.81%	91.11%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	82.84%	97.23%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.32%	96.90%
CHEMBL2996	Q05655	Protein kinase C delta	80.26%	97.79%

Plants that contains it

• Ekebergia capensis

Cross-Links

• PubChem: 44448282
• LOTUS: LTS0068036
• wikiData: Q105311574