CID 30956

Details

• Internal ID: 0101d144-96db-4521-ba25-9cbf7ceba9fd
• Taxonomy: Alkaloids and derivatives > Cytochalasans
• IUPAC Name: (16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate
• InChI: InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)
• InChI Key: SDZRWUKZFQQKKV-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₇NO₆
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.26208790 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 2.70

Synonyms

• 22144-77-0
• Neuro_000109
• Zygosporin A; Lygosporin A
• DTXSID10860273
• BCP20993
• 3-benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylidene-1,11-dioxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-15-yl acetate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4096	P04637	Cellular tumor antigen p53	79.4 nM	Potency	via Super-PRED
CHEMBL4040	P28482	MAP kinase ERK2	2.5 nM	Potency	via Super-PRED
CHEMBL1293224	P10636	Microtubule-associated protein tau	316.2 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.00%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.55%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.69%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.96%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.41%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.16%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	90.59%	90.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.06%	95.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.28%	85.14%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.90%	94.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.56%	95.89%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	83.53%	97.64%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.81%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.45%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.70%	91.07%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.55%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.20%	82.69%

Plants that contains it

• Taxus mairei

Cross-Links

• PubChem: 30956
• LOTUS: LTS0234217
• wikiData: Q104197206