Ganoboninone G

Details

• Internal ID: a8958148-5f48-4482-ac8c-0ab114f1b951
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 3-[(1S,5S,6S,10R,13S,14R)-5,10,14-trimethyl-3,8-dioxo-14-(3-oxopentyl)-6-prop-1-en-2-yl-15-oxatetracyclo[8.6.0.01,13.04,9]hexadec-4(9)-en-5-yl]propanoic acid
• SMILES (Canonical): CCC(=O)CCC1(C2CCC3(C2(CC(=O)C4=C3C(=O)CC(C4(C)CCC(=O)O)C(=C)C)CO1)C)C
• SMILES (Isomeric): CCC(=O)CC[C@@]1([C@H]2CC[C@@]3([C@@]2(CC(=O)C4=C3C(=O)C[C@H]([C@]4(C)CCC(=O)O)C(=C)C)CO1)C)C
• InChI: InChI=1S/C29H40O6/c1-7-18(30)8-13-28(6)22-9-12-27(5)25-20(31)14-19(17(2)3)26(4,11-10-23(33)34)24(25)21(32)15-29(22,27)16-35-28/h19,22H,2,7-16H2,1,3-6H3,(H,33,34)/t19-,22+,26-,27-,28+,29-/m0/s1
• InChI Key: DBBIGSFTALEARQ-ZZGYNKHGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₀O₆
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.28248899 g/mol
• Topological Polar Surface Area (TPSA): 97.70 Ų
• XlogP: 3.50

Synonyms

There are no found synonyms.

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	97.63%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.53%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.07%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.70%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	89.54%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.29%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.16%	99.23%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.75%	93.04%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.60%	97.09%
CHEMBL1902	P62942	FK506-binding protein 1A	84.51%	97.05%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.43%	92.94%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.97%	96.77%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.47%	93.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.46%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.84%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.84%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.29%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.09%	96.38%

Plants that contains it

• Aconitum baicalense
• Aconitum napellus

Cross-Links

• PubChem: 146684003
• LOTUS: LTS0208346
• wikiData: Q105268314