Jatamanvaltrate C

Details

• Internal ID: 449a5fb7-21f8-40a4-801d-8640759dd0e2
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: [(1S,4aR,6S,7R,7aS)-6-acetyloxy-7-(acetyloxymethyl)-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate
• SMILES (Canonical): CC(C)CC(=O)OC1C2C(CC(C2(COC(=O)C)O)OC(=O)C)(C(=CO1)COC(=O)C(C(C)C)OC(=O)CC(C)C)O
• SMILES (Isomeric): CC(C)CC(=O)O[C@H]1[C@H]2[C@](C[C@@H]([C@@]2(COC(=O)C)O)OC(=O)C)(C(=CO1)COC(=O)C(C(C)C)OC(=O)CC(C)C)O
• InChI: InChI=1S/C29H44O13/c1-15(2)9-22(32)41-24(17(5)6)26(34)37-12-20-13-38-27(42-23(33)10-16(3)4)25-28(20,35)11-21(40-19(8)31)29(25,36)14-39-18(7)30/h13,15-17,21,24-25,27,35-36H,9-12,14H2,1-8H3/t21-,24?,25-,27-,28-,29+/m0/s1
• InChI Key: JDPPHKXCSVHYOR-XCUDLWSTSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₄O₁₃
• Molecular Weight: 600.70 g/mol
• Exact Mass: 600.27819145 g/mol
• Topological Polar Surface Area (TPSA): 181.00 Ų
• XlogP: 2.10

Synonyms

• CHEMBL554358

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	98.16%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.04%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.70%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.26%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.77%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.04%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.96%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.14%	97.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.34%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.59%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.32%	89.00%
CHEMBL299	P17252	Protein kinase C alpha	83.07%	98.03%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.17%	82.69%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.06%	97.21%

Plants that contains it

• Valeriana jatamansi
• Valeriana officinalis

Cross-Links

• PubChem: 42640468
• LOTUS: LTS0204300
• wikiData: Q104401041