Oxyallobetulin

Details

• Internal ID: b6ef7e74-aabb-4f0d-9e9c-06ba2fd3e69a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-23-one
• SMILES (Canonical): CC1(CCC23CCC4(C(C2C1OC3=O)CCC5C4(CCC6C5(CCC(C6(C)C)O)C)C)C)C
• SMILES (Isomeric): CC1(CCC23CCC4(C(C2C1OC3=O)CCC5C4(CCC6C5(CCC(C6(C)C)O)C)C)C)C
• InChI: InChI=1S/C30H48O3/c1-25(2)14-16-30-17-15-28(6)18(22(30)23(25)33-24(30)32)8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,28)7/h18-23,31H,8-17H2,1-7H3
• InChI Key: BVJDDPRBYGBPKD-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₃
• Molecular Weight: 456.70 g/mol
• Exact Mass: 456.36034539 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 7.90

Synonyms

• LACTONE A
• 59246-86-5
• NSC197176
• DTXSID40974675
• BVJDDPRBYGBPKD-UHFFFAOYSA-N
• CHEBI:192042
• NSC195204
• NSC-195204
• NSC-197176
• 3-Hydroxy-19,28-epoxyoleanan-28-one
• 59246-88-7
• 10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-23-one

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.56%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.50%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.36%	96.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.66%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.11%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.78%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.73%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.85%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.53%	93.04%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.09%	92.94%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.78%	85.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.33%	97.25%
CHEMBL2581	P07339	Cathepsin D	81.92%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.54%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.53%	94.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.47%	82.69%
CHEMBL1937	Q92769	Histone deacetylase 2	80.16%	94.75%

Plants that contains it

• Diospyros virginiana

Cross-Links

• PubChem: 304256
• LOTUS: LTS0129214
• wikiData: Q82959106