pharboside C

Details

• Internal ID: d1b21b71-deca-47bd-8c0b-60014617363e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: methyl (1R,2R,3S,4S,5R,9S,10S,13S,14R)-2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
• SMILES (Canonical): CC12CCCC(C1C(C(C34C2CCC(C3)C(C4)(CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)(C)C(=O)OC
• SMILES (Isomeric): C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@@H]([C@]34[C@H]2CC[C@@H](C3)[C@](C4)(CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)(C)C(=O)OC
• InChI: InChI=1S/C27H44O11/c1-24-7-4-8-25(2,23(35)36-3)20(24)19(33)21(34)26-9-13(5-6-15(24)26)27(11-26,12-29)38-22-18(32)17(31)16(30)14(10-28)37-22/h13-22,28-34H,4-12H2,1-3H3/t13-,14+,15-,16+,17-,18+,19-,20-,21-,22-,24-,25+,26+,27-/m0/s1
• InChI Key: JVEVLHMSSSKCCH-MJVJZXHHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₄O₁₁
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.28836222 g/mol
• Topological Polar Surface Area (TPSA): 186.00 Ų
• XlogP: -0.20

Synonyms

• CHEMBL538681

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.52%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.64%	96.09%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	91.72%	95.83%
CHEMBL4072	P07858	Cathepsin B	91.55%	93.67%
CHEMBL5255	O00206	Toll-like receptor 4	89.86%	92.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.49%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.73%	95.50%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.02%	96.38%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.58%	92.62%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.56%	96.77%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.45%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.84%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.01%	94.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.84%	91.24%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.75%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.49%	96.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.27%	96.00%
CHEMBL2581	P07339	Cathepsin D	81.61%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.14%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.97%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	80.62%	91.19%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.05%	97.50%

Plants that contains it

• Ipomoea nil

Cross-Links

• PubChem: 45270767
• LOTUS: LTS0190050
• wikiData: Q105135650