Homodidrovaltrate

Details

• Internal ID: 5fea2abb-dab4-40bd-b104-c95bf8a38642
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives
• IUPAC Name: [6-acetyloxy-4-(3-methylbutanoyloxymethyl)spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methylpentanoate
• SMILES (Canonical): CCC(C)CC(=O)OC1C2C(CC(C23CO3)OC(=O)C)C(=CO1)COC(=O)CC(C)C
• SMILES (Isomeric): CCC(C)CC(=O)OC1C2C(CC(C23CO3)OC(=O)C)C(=CO1)COC(=O)CC(C)C
• InChI: InChI=1S/C23H34O8/c1-6-14(4)8-20(26)31-22-21-17(9-18(30-15(5)24)23(21)12-29-23)16(11-28-22)10-27-19(25)7-13(2)3/h11,13-14,17-18,21-22H,6-10,12H2,1-5H3
• InChI Key: NQYKVDKWBKOHRD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₄O₈
• Molecular Weight: 438.50 g/mol
• Exact Mass: 438.22536804 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 2.80

Synonyms

• Homodihydroisovaltratum
• Homodihydroisovalepotriate
• NQYKVDKWBKOHRD-UHFFFAOYSA-N
• 6-Acetoxy-4-((3-methylbutanoyloxy)methyl)-4a,5,6,7a-tetrahydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-1-yl 3-methylpentanoate

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	98.12%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	96.55%	97.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.12%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.70%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.66%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.32%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.89%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.56%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	87.07%	97.79%
CHEMBL340	P08684	Cytochrome P450 3A4	85.92%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.83%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.63%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.63%	85.14%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.40%	89.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.52%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.13%	95.89%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.10%	89.50%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.74%	82.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.55%	95.56%

Plants that contains it

• Valeriana capensis
• Valeriana jatamansi
• Valeriana officinalis
• Valeriana pulchella

Cross-Links

• PubChem: 12958352
• LOTUS: LTS0156366
• wikiData: Q104392603