Asnovolin F

Details

• Internal ID: 3621ebe2-b610-421f-af5f-e0124a2a2598
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: methyl (1'S,2S,3'S,3aR,4S,5S,6'S)-1'-(3-methoxy-3-oxopropyl)-1',3',3a,4,7-pentamethyl-6-oxo-6'-prop-1-en-2-ylspiro[4,5-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-5-carboxylate
• SMILES (Canonical): CC1CCC(C(C12CC3(C(C(C(=O)C(=C3O2)C)C(=O)OC)C)C)(C)CCC(=O)OC)C(=C)C
• SMILES (Isomeric): C[C@H]1CC[C@H]([C@]([C@]12C[C@@]3([C@H]([C@@H](C(=O)C(=C3O2)C)C(=O)OC)C)C)(C)CCC(=O)OC)C(=C)C
• InChI: InChI=1S/C27H40O6/c1-15(2)19-11-10-16(3)27(26(19,7)13-12-20(28)31-8)14-25(6)18(5)21(24(30)32-9)22(29)17(4)23(25)33-27/h16,18-19,21H,1,10-14H2,2-9H3/t16-,18-,19-,21-,25+,26-,27-/m0/s1
• InChI Key: CQNDORIWDISGFS-GKGPHXLPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₀O₆
• Molecular Weight: 460.60 g/mol
• Exact Mass: 460.28248899 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 5.70

Synonyms

• CHEMBL3981382

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	97.94%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.42%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.59%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.52%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	87.35%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.96%	91.07%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.47%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.08%	94.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.55%	94.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.53%	99.23%
CHEMBL1871	P10275	Androgen Receptor	83.49%	96.43%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.46%	96.95%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.77%	89.05%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.68%	97.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.50%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.89%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.66%	99.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.08%	91.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132524230
• LOTUS: LTS0077659
• wikiData: Q104968142