Trichorabdal C

Details

• Internal ID: 357caf67-25bb-424f-be6c-52e1731fb897
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: [(1R,1'R,2'S,5R,6S,6'S,9R)-2'-formyl-6'-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl]methyl acetate
• SMILES (Canonical): CC(=O)OCC1(C(CCC2(C1C=O)COC(=O)C34C2CCC(C3)C(=C)C4=O)O)C
• SMILES (Isomeric): CC(=O)OC[C@@]1([C@H](CC[C@@]2([C@@H]1C=O)COC(=O)[C@@]34[C@H]2CC[C@H](C3)C(=C)C4=O)O)C
• InChI: InChI=1S/C22H28O7/c1-12-14-4-5-15-21(11-29-19(27)22(15,8-14)18(12)26)7-6-17(25)20(3,16(21)9-23)10-28-13(2)24/h9,14-17,25H,1,4-8,10-11H2,2-3H3/t14-,15+,16-,17+,20+,21-,22-/m1/s1
• InChI Key: YEWUHIZLARNQKT-GQVARYJGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₈O₇
• Molecular Weight: 404.50 g/mol
• Exact Mass: 404.18350323 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 1.60

Synonyms

• 85345-62-6
• BRN 5778780
• Spiro(cyclohexane-1,4'(3'H)-(1H-7,9a)methanocyclohepta(c)pyran)-2-carboxaldehyde, 3-((acetyloxy)methyl)hexahydro-4-hydroxy-3-methyl-8'-methylene-1',9'-dioxo-, (4R-(4'-alpha(2S*,3R*,4S*),4'a-alpha,7'-beta,9'a-beta))-

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	97.41%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.28%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.18%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.45%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.34%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.02%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.37%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.54%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.36%	85.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.31%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.87%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.80%	89.00%
CHEMBL5028	O14672	ADAM10	83.64%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	83.38%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.68%	94.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.62%	95.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.57%	93.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.35%	89.34%
CHEMBL221	P23219	Cyclooxygenase-1	81.85%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.82%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.25%	97.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.20%	92.62%

Plants that contains it

• Isodon longitubus
• Isodon trichocarpus

Cross-Links

• PubChem: 90476773
• LOTUS: LTS0212247
• wikiData: Q105331876