Thysanolactone

Details

• Internal ID: 678d9666-d9d6-481b-8f4c-4f70c7e44798
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives
• IUPAC Name: (1S,2R,3S,6R,7S,10R,11S,14R,15R,18R,20S)-2,7,14,15,19,19-hexamethyl-10-prop-1-en-2-yl-21,23-dioxahexacyclo[18.2.1.02,18.03,15.06,14.07,11]tricosan-22-one
• SMILES (Canonical): CC(=C)C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(C6C(=O)OC(C5(C)C)O6)C)C)C)C
• SMILES (Isomeric): CC(=C)[C@@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4([C@H]6C(=O)O[C@@H](C5(C)C)O6)C)C)C)C
• InChI: InChI=1S/C30H46O3/c1-17(2)18-11-14-27(5)19(18)12-15-28(6)21(27)9-10-22-29(28,7)16-13-20-26(3,4)25-32-23(24(31)33-25)30(20,22)8/h18-23,25H,1,9-16H2,2-8H3/t18-,19-,20-,21+,22-,23+,25-,27-,28+,29+,30-/m0/s1
• InChI Key: JKVLECODSCOIBO-IJXBPPAZSA-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): 35.50 Ų
• XlogP: 9.50

Synonyms

• NSC349620
• CHEMBL3391892

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	91.22%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.87%	94.45%
CHEMBL2581	P07339	Cathepsin D	87.96%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.95%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.73%	97.25%
CHEMBL1871	P10275	Androgen Receptor	86.85%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.32%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.17%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.40%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	84.28%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.98%	86.33%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.98%	96.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.44%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.63%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.51%	97.14%

Plants that contains it

• Swertia japonica

Cross-Links

• PubChem: 5458796
• LOTUS: LTS0052939
• wikiData: Q105130543