Epinodosinol

Details

• Internal ID: a0cb881b-6f84-42ca-9803-f4049211edf6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: (1S,4S,8R,9R,12S,13S,14S,16S,18R)-9,14,18-trihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-2-one
• SMILES (Canonical): CC1(CCC2C3(C1C(OC3)O)C4C(CC5CC4(C(C5=C)O)C(=O)O2)O)C
• SMILES (Isomeric): CC1(CC[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4[C@H](C[C@@H]5C[C@]4([C@@H](C5=C)O)C(=O)O2)O)C
• InChI: InChI=1S/C20H28O6/c1-9-10-6-11(21)13-19(7-10,15(9)22)17(24)26-12-4-5-18(2,3)14-16(23)25-8-20(12,13)14/h10-16,21-23H,1,4-8H2,2-3H3/t10-,11+,12+,13-,14-,15-,16-,19+,20+/m1/s1
• InChI Key: GVECAQZXEMZIGZ-BUOKAGOGSA-N
• Popularity: 2 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): 96.20 Ų
• XlogP: 0.50

Synonyms

• HY-N10641
• CS-0621341

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
CHEMBL1937	Q92769	Histone deacetylase 2	92.68%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.18%	97.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.58%	96.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.71%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.33%	96.09%
CHEMBL1871	P10275	Androgen Receptor	89.59%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.22%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.03%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	87.18%	90.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.94%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.80%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.83%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.87%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.30%	82.69%
CHEMBL1902	P62942	FK506-binding protein 1A	83.06%	97.05%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.18%	89.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.48%	93.03%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.51%	91.07%
CHEMBL259	P32245	Melanocortin receptor 4	80.16%	95.38%

Plants that contains it

• Isodon nervosus
• Isodon serra

Cross-Links

• PubChem: 162970057
• LOTUS: LTS0220111
• wikiData: Q105021078