3',4'-Dihydromonoanhydrobacterioruberin

Details

• Internal ID: a3414973-badc-4b75-8fb6-dc3681e445b4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
• IUPAC Name: (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-30-(2-hydroxypropan-2-yl)-2,6,10,14,19,23,27,33-octamethyl-3-(3-methylbut-2-enyl)tetratriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaene-2,33-diol
• InChI: InChI=1S/C50H76O3/c1-39(2)31-34-46(49(11,12)52)35-32-44(7)29-19-27-42(5)25-17-23-40(3)21-15-16-22-41(4)24-18-26-43(6)28-20-30-45(8)33-36-47(50(13,14)53)37-38-48(9,10)51/h15-31,33,36,46-47,51-53H,32,34-35,37-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,36-33+,40-21+,41-22+,42-25+,43-26+,44-29+,45-30+
• InChI Key: VWIPPKPLSGQGGH-QILXTCIPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₇₆O₃
• Molecular Weight: 725.10 g/mol
• Exact Mass: 724.57944628 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 15.20

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
CHEMBL2581	P07339	Cathepsin D	91.68%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.23%	94.73%
CHEMBL2996	Q05655	Protein kinase C delta	86.05%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.63%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.77%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.41%	93.56%
CHEMBL206	P03372	Estrogen receptor alpha	80.83%	97.64%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.61%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15230648
• LOTUS: LTS0213862
• wikiData: Q77374487