Thailanstatin D

Details

• Internal ID: c6b8fd14-efd7-4e7d-8e2f-a47413c7727d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
• IUPAC Name: 2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid
• SMILES (Canonical): CC1CC(C(OC1CC=C(C)C=CC2CC3(CC(O2)CC(=O)O)CO3)C)NC(=O)C=CC(C)OC(=O)C
• SMILES (Isomeric): C[C@H]1C[C@H]([C@H](O[C@H]1C/C=C(\C)/C=C/[C@@H]2C[C@@]3(C[C@H](O2)CC(=O)O)CO3)C)NC(=O)/C=C\[C@H](C)OC(=O)C
• InChI: InChI=1S/C28H41NO8/c1-17(6-9-22-14-28(16-34-28)15-23(37-22)13-27(32)33)7-10-25-18(2)12-24(20(4)36-25)29-26(31)11-8-19(3)35-21(5)30/h6-9,11,18-20,22-25H,10,12-16H2,1-5H3,(H,29,31)(H,32,33)/b9-6+,11-8-,17-7+/t18-,19-,20+,22+,23+,24+,25-,28+/m0/s1
• InChI Key: QPCQVHMOLDTVHX-LYSKETOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₁NO₈
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.28321727 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 2.90

Synonyms

• 1609105-89-6
• Spliceostatin C
• CHEMBL3326875
• SCHEMBL15675825
• EX-A5055
• AKOS040756918
• HY-139104
• CS-0179603

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.52%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.80%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.68%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	93.68%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	92.03%	94.73%
CHEMBL3776	Q14790	Caspase-8	91.68%	97.06%
CHEMBL2581	P07339	Cathepsin D	91.04%	98.95%
CHEMBL2413	P32246	C-C chemokine receptor type 1	90.51%	89.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.55%	99.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.42%	96.77%
CHEMBL5028	O14672	ADAM10	85.60%	97.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.11%	95.50%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.66%	98.75%
CHEMBL4015	P41597	C-C chemokine receptor type 2	81.52%	98.57%
CHEMBL221	P23219	Cyclooxygenase-1	81.20%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	80.89%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.46%	99.23%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	80.26%	99.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.14%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 90123548
• LOTUS: LTS0201026
• wikiData: Q77279405