beta-D-glucosyl crocetin

Details

• Internal ID: 33bc0f16-28bc-46ba-bfc1-1c20ecd1a3de
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid
• SMILES (Canonical): CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)CO)O)O)O)C=CC=C(C)C(=O)O
• SMILES (Isomeric): C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C=C/C=C(\C)/C(=O)O
• InChI: InChI=1S/C26H34O9/c1-16(11-7-13-18(3)24(31)32)9-5-6-10-17(2)12-8-14-19(4)25(33)35-26-23(30)22(29)21(28)20(15-27)34-26/h5-14,20-23,26-30H,15H2,1-4H3,(H,31,32)/b6-5+,11-7+,12-8+,16-9+,17-10+,18-13+,19-14+/t20-,21-,22+,23-,26+/m1/s1
• InChI Key: ZVGODNZUEWDIPM-YXRLTKITSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₄O₉
• Molecular Weight: 490.50 g/mol
• Exact Mass: 490.22028266 g/mol
• Topological Polar Surface Area (TPSA): 154.00 Ų
• XlogP: 3.60

Synonyms

• crocetin beta-D-glucosyl ester
• Crocetin |A-D-glucopyranoside
• 58050-17-2
• crocetin beta-D-glucopyranosyl ester
• crocetin mono(beta-D-glucosyl) ester
• trans-crocetin beta-D-glucosyl ester
• all-trans-crocetin mono(beta-D-glucosyl) ester
• 1-O-[(2E,4E,6E,8E,10E,12E,14E)-15-carboxy-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoyl]-beta-D-glucopyranose
• beta-D-Glucopyranose, 1-[hydrogen (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate]
• Crocin E
• Crocetin beta-D-glucopyranoside
• SCHEMBL19513742
• CHEBI:62765
• DTXSID901310257
• HY-N9372
• CS-0159556
• C19867
• Q27132155
• (13Z)-8,8'-Diapo-psi,psi-carotene-8,8'-dioic acid 8-beta-D-glucopyranosyl ester
• (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid

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	92.67%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.60%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	89.79%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.69%	99.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.84%	96.47%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.79%	96.95%
CHEMBL2581	P07339	Cathepsin D	85.54%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.95%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.63%	89.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.46%	97.36%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	82.30%	97.47%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.42%	98.75%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.25%	86.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.61%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.45%	86.33%

Plants that contains it

• Crocus sativus
• Gardenia jasminoides

Cross-Links

• PubChem: 10368299
• NPASS: NPC118271
• LOTUS: LTS0224737
• wikiData: Q27132155