Odolactone

Details

• Internal ID: 7d0ab154-7906-4261-bd33-359c8820a75d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (5S,6R,11S,14S,20R)-5,6,11,14,17,17,20-heptamethyl-24-oxahexacyclo[11.9.2.01,14.02,11.05,10.015,20]tetracosane-7,23-dione
• SMILES (Canonical): CC1C(=O)CCC2C1(CCC3C2(CC4C5(C3(CCC6(C5CC(CC6)(C)C)C)C(=O)O4)C)C)C
• SMILES (Isomeric): C[C@H]1C(=O)CCC2[C@@]1(CCC3[C@]2(CC4[C@@]5(C3(CC[C@@]6(C5CC(CC6)(C)C)C)C(=O)O4)C)C)C
• InChI: InChI=1S/C30H46O3/c1-18-19(31)8-9-20-27(18,5)11-10-21-28(20,6)17-23-29(7)22-16-25(2,3)12-13-26(22,4)14-15-30(21,29)24(32)33-23/h18,20-23H,8-17H2,1-7H3/t18-,20?,21?,22?,23?,26+,27+,28-,29+,30?/m0/s1
• InChI Key: OVNXMWUNMVCHDQ-OAIRFABOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₃
• Molecular Weight: 454.70 g/mol
• Exact Mass: 454.34469533 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 7.80

Synonyms

• NSC600194

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
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.76%	96.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.30%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.80%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.84%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.91%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.46%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.28%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.21%	91.11%
CHEMBL1871	P10275	Androgen Receptor	85.01%	96.43%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.89%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.37%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	82.96%	94.75%
CHEMBL2581	P07339	Cathepsin D	82.38%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.88%	89.00%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	80.41%	94.78%

Plants that contains it

• Gynocardia odorata
• Phyllobotryon spathulatum

Cross-Links

• PubChem: 5458998
• LOTUS: LTS0185032
• wikiData: Q104402803