rabdoloxin A

Details

• Internal ID: 8158cfbd-4548-4475-b8c9-a4d9555c15b1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (1R,2R,4S,5S,9R,10S,12R,13S,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-11,15-dione
• SMILES (Canonical): CC1(CCCC2(C1CC(C34C2C(=O)C(C(C3O)C(=C)C4=O)O)O)C)CO
• SMILES (Isomeric): C[C@@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2C(=O)[C@@H]([C@H]([C@H]3O)C(=C)C4=O)O)O)C)CO
• InChI: InChI=1S/C20H28O6/c1-9-12-13(23)14(24)15-19(3)6-4-5-18(2,8-21)10(19)7-11(22)20(15,16(9)25)17(12)26/h10-13,15,17,21-23,26H,1,4-8H2,2-3H3/t10-,11-,12-,13-,15+,17-,18-,19-,20-/m1/s1
• InChI Key: RAYXYTDTYUFFJV-OMNYJYFXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₆
• Molecular Weight: 364.40 g/mol
• Exact Mass: 364.18858861 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 0.20

Synonyms

• CHEMBL549680

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.33%	97.25%
CHEMBL2581	P07339	Cathepsin D	91.13%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.10%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.38%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.14%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.98%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.29%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.45%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.83%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.12%	93.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.88%	86.33%

Plants that contains it

• Isodon leucophyllus
• Isodon loxothyrsus
• Isodon phyllostachys
• Isodon scoparius

Cross-Links

• PubChem: 45271373
• LOTUS: LTS0169164
• wikiData: Q105232969