Germanicol acetate

Details

• Internal ID: d329c2e9-e6fd-4065-ac35-dc073db80e24
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(3S,4aR,6aS,6aR,6bR,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl] acetate
• SMILES (Canonical): CC(=O)OC1CCC2(C3CCC4C5=CC(CCC5(CCC4(C3(CCC2C1(C)C)C)C)C)(C)C)C
• SMILES (Isomeric): CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4C5=CC(CC[C@@]5(CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)C)(C)C)C
• InChI: InChI=1S/C32H52O2/c1-21(33)34-26-13-14-30(7)24(28(26,4)5)12-15-32(9)25(30)11-10-22-23-20-27(2,3)16-17-29(23,6)18-19-31(22,32)8/h20,22,24-26H,10-19H2,1-9H3/t22-,24+,25-,26+,29-,30+,31-,32-/m1/s1
• InChI Key: FKMDSFSBFAGDCK-SPFANWNTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₂O₂
• Molecular Weight: 468.80 g/mol
• Exact Mass: 468.396730897 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 10.00

Synonyms

• 10483-91-7
• Olean-18-en-3-ol, 3-acetate, (3beta)-
• [(3S,4aR,6aS,6aR,6bR,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl] acetate
• SCHEMBL2851610
• FKMDSFSBFAGDCK-SPFANWNTSA-N
• Germanicol (18-oleanenol) acetate
• HY-N9207
• AKOS040761780
• CS-0158968
• F92787

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	97.31%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.11%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.59%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.14%	82.69%
CHEMBL2581	P07339	Cathepsin D	85.86%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.31%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	83.77%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.59%	97.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	83.34%	85.30%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.16%	95.89%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.61%	97.28%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.04%	93.00%

Plants that contains it

• Cnidoscolus urens
• Crepidiastrum denticulatum subsp. denticulatum
• Crepidiastrum sonchifolium subsp. sonchifolium
• Cyphostemma juttae
• Elateriospermum tapos
• Euphorbia pulcherrima
• Funastrum clausum
• Ixeridium dentatum subsp. dentatum
• Ixeris chinensis
• Lactuca indica
• Lactuca sativa
• Picris hieracioides
• Scorzonera cretica
• Sonchus asper

Cross-Links

• PubChem: 14167342
• LOTUS: LTS0111657
• wikiData: Q104376036