Zincophorin

Details

• Internal ID: 9a3806eb-069b-40f5-a94d-18ba69fa83de
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: (2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,6S,7R,10E,12R,13R,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoic acid
• SMILES (Canonical): CCCC(C)C=C(C)C(C(C)C=CCCC(C(C)C(C(C)C(C(C)C1C(CCC(O1)C(C)C(=O)O)C)O)O)O)O
• SMILES (Isomeric): CCC[C@@H](C)/C=C(\C)/[C@@H]([C@H](C)/C=C/CC[C@H]([C@H](C)[C@@H]([C@H](C)[C@@H]([C@H](C)[C@@H]1[C@H](CC[C@H](O1)[C@H](C)C(=O)O)C)O)O)O)O
• InChI: InChI=1S/C33H60O7/c1-10-13-19(2)18-22(5)29(35)20(3)14-11-12-15-27(34)23(6)30(36)25(8)31(37)26(9)32-21(4)16-17-28(40-32)24(7)33(38)39/h11,14,18-21,23-32,34-37H,10,12-13,15-17H2,1-9H3,(H,38,39)/b14-11+,22-18+/t19-,20-,21+,23+,24+,25+,26+,27-,28+,29-,30+,31+,32+/m1/s1
• InChI Key: XMCIULDTDFJACK-FXLACHKASA-N
• Popularity: 20 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₆₀O₇
• Molecular Weight: 568.80 g/mol
• Exact Mass: 568.43390425 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 6.70

Synonyms

• CHEBI:141377
• DTXSID201043918
• (2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,6S,7R,10E,12R,13R,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoic 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
CHEMBL3359	P21462	Formyl peptide receptor 1	96.72%	93.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.40%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.78%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.39%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.08%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	90.94%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.87%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.73%	85.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.21%	96.61%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.52%	96.47%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.44%	95.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.27%	96.95%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	88.25%	95.58%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.02%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.78%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.83%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.75%	99.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.66%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.37%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.25%	86.33%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.25%	82.50%
CHEMBL5255	O00206	Toll-like receptor 4	81.49%	92.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.03%	97.14%

Plants that contains it

• Aglaia spectabilis
• Clibadium pentaneuron
• Coespeletia thyrsiformis f. marcanoi
• Croton bonplandianus
• Croton californicus
• Culcitium canescens
• Cymbopogon nardus
• Dendrobium rotundatum
• Malva verticillata
• Nolina erumpens
• Petasites paradoxus
• Philotheca fitzgeraldii
• Piptolepis leptospermoides
• Ratibida latipalearis
• Toxicodendron succedaneum
• Weddellina squamulosa

Cross-Links

• PubChem: 11757702
• NPASS: NPC117271