Valeriandoid B

Details

• Internal ID: 053214c0-d035-4fba-8765-abebd556534e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [(1S,6S,7S,7aS)-4-(acetyloxymethyl)-7-(chloromethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-acetyloxy-3-methylbutanoate
• SMILES (Canonical): CC(C)CC(=O)OC1C2C(=CC(C2(CCl)O)OC(=O)CC(C)(C)OC(=O)C)C(=CO1)COC(=O)C
• SMILES (Isomeric): CC(C)CC(=O)O[C@H]1[C@H]2C(=C[C@@H]([C@@]2(CCl)O)OC(=O)CC(C)(C)OC(=O)C)C(=CO1)COC(=O)C
• InChI: InChI=1S/C24H33ClO10/c1-13(2)7-19(28)34-22-21-17(16(11-32-22)10-31-14(3)26)8-18(24(21,30)12-25)33-20(29)9-23(5,6)35-15(4)27/h8,11,13,18,21-22,30H,7,9-10,12H2,1-6H3/t18-,21+,22-,24+/m0/s1
• InChI Key: LPWTVFWINSHGLS-STCFVSJZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₃ClO₁₀
• Molecular Weight: 517.00 g/mol
• Exact Mass: 516.1762249 g/mol
• Topological Polar Surface Area (TPSA): 135.00 Ų
• XlogP: 1.20

Synonyms

• 1380399-57-4
• [(1S,6S,7S,7aS)-4-(acetyloxymethyl)-7-(chloromethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-acetyloxy-3-methylbutanoate
• AKOS032962756

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	97.48%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.11%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.76%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.17%	98.95%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	88.41%	95.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.84%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.13%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	84.51%	94.73%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.71%	97.14%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	82.18%	90.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.36%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.18%	95.56%

Plants that contains it

• Valeriana jatamansi

Cross-Links

• PubChem: 71545586
• LOTUS: LTS0136640
• wikiData: Q105155380