21-O-Deacetylcytochalasin Q

Details

• Internal ID: 09f1f2eb-325d-44be-bb15-b0e134db3e65
• Taxonomy: Organoheterocyclic compounds > Isoindoles and derivatives
• IUPAC Name: (2R,3Z,5R,7S,9Z,11R,12S,14R,15S,16R,17S)-17-benzyl-2,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-diene-6,19-dione
• SMILES (Canonical): CC1CC=CC2C3C(O3)(C(C4C2(C(C=CC(C1=O)(C)O)O)C(=O)NC4CC5=CC=CC=C5)C)C
• SMILES (Isomeric): C[C@H]1C/C=C\[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4C2([C@@H](/C=C\[C@@](C1=O)(C)O)O)C(=O)N[C@H]4CC5=CC=CC=C5)C)C
• InChI: InChI=1S/C28H35NO5/c1-16-9-8-12-19-24-27(4,34-24)17(2)22-20(15-18-10-6-5-7-11-18)29-25(32)28(19,22)21(30)13-14-26(3,33)23(16)31/h5-8,10-14,16-17,19-22,24,30,33H,9,15H2,1-4H3,(H,29,32)/b12-8-,14-13-/t16-,17-,19-,20-,21+,22-,24-,26+,27+,28?/m0/s1
• InChI Key: RERIIFVZOREWKX-DMYKZJMJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₅NO₅
• Molecular Weight: 465.60 g/mol
• Exact Mass: 465.25152322 g/mol
• Topological Polar Surface Area (TPSA): 99.20 Ų
• XlogP: 2.70

Synonyms

There are no found synonyms.

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	97.69%	85.14%
CHEMBL2581	P07339	Cathepsin D	97.04%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.80%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.37%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.83%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	92.82%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.55%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.00%	94.45%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	83.64%	97.64%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.62%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	82.53%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.15%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.08%	95.89%
CHEMBL4040	P28482	MAP kinase ERK2	80.83%	83.82%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	80.53%	95.48%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.51%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.43%	94.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.24%	85.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583129
• LOTUS: LTS0157411
• wikiData: Q75053173