Rabdoternin A

Details

• Internal ID: 9b9876e5-3319-498f-9a3b-9ece9de93685
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: (1R,2R,5R,7R,8R,9S,10S,11R,18R)-7,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-one
• SMILES (Canonical): CC1(CCCC23C1C(C(C45C2CCC(C4O)C(=C)C5O)(OC3=O)O)O)C
• SMILES (Isomeric): CC1(CCC[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@@H]([C@H]4O)C(=C)[C@H]5O)(OC3=O)O)O)C
• InChI: InChI=1S/C20H28O6/c1-9-10-5-6-11-18-8-4-7-17(2,3)12(18)15(23)20(25,26-16(18)24)19(11,13(9)21)14(10)22/h10-15,21-23,25H,1,4-8H2,2-3H3/t10-,11+,12-,13-,14-,15+,18-,19+,20-/m1/s1
• InChI Key: DWBNAAUVBIEEOE-PGBLAOAPSA-N
• Popularity: 6 references 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): 107.00 Ų
• XlogP: 0.70

Synonyms

• CHEBI:67679
• Q27136151

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	94.58%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.53%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.33%	97.25%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	87.38%	83.57%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.09%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.06%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	85.38%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.34%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.13%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.97%	95.89%
CHEMBL1871	P10275	Androgen Receptor	82.60%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.01%	100.00%
CHEMBL1902	P62942	FK506-binding protein 1A	81.89%	97.05%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.86%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.74%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.66%	94.45%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.45%	93.03%
CHEMBL4530	P00488	Coagulation factor XIII	80.26%	96.00%

Plants that contains it

• Isodon rubescens
• Isodon ternifolius
• Isodon xerophilus

Cross-Links

• PubChem: 70698010
• LOTUS: LTS0222245
• wikiData: Q27136151