Paraherquamide C

Details

• Internal ID: 0682a2e7-7dbd-405a-a848-58090a11f6ac
• Taxonomy: Organoheterocyclic compounds > Azaspirodecane derivatives
• IUPAC Name: (1'R,7'S,9'R)-4,4,10',10',13'-pentamethyl-6'-methylidenespiro[10H-[1,4]dioxepino[2,3-g]indole-8,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-9,14'-dione
• SMILES (Canonical): CC1(C=COC2=C(O1)C=CC3=C2NC(=O)C34CC56CN7CCC(=C)C7(CC5C4(C)C)C(=O)N6C)C
• SMILES (Isomeric): CC1(C=COC2=C(O1)C=CC3=C2NC(=O)C34C[C@]56CN7CCC(=C)[C@@]7(C[C@@H]5C4(C)C)C(=O)N6C)C
• InChI: InChI=1S/C28H33N3O4/c1-16-9-11-31-15-26-14-27(25(4,5)19(26)13-28(16,31)23(33)30(26)6)17-7-8-18-21(20(17)29-22(27)32)34-12-10-24(2,3)35-18/h7-8,10,12,19H,1,9,11,13-15H2,2-6H3,(H,29,32)/t19-,26+,27?,28+/m1/s1
• InChI Key: XSESDTUYLDKCBE-VMLNKLAZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₃N₃O₄
• Molecular Weight: 475.60 g/mol
• Exact Mass: 475.24710654 g/mol
• Topological Polar Surface Area (TPSA): 71.10 Ų
• XlogP: 2.40

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
CHEMBL5697	Q9GZT9	Egl nine homolog 1	99.36%	93.40%
CHEMBL2581	P07339	Cathepsin D	98.46%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.08%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	95.67%	91.49%
CHEMBL3192	Q9BY41	Histone deacetylase 8	95.65%	93.99%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.09%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.67%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.40%	99.23%
CHEMBL3922	P50579	Methionine aminopeptidase 2	88.98%	97.28%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	88.60%	94.78%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.39%	85.14%
CHEMBL3038469	P24941	CDK2/Cyclin A	86.17%	91.38%
CHEMBL4208	P20618	Proteasome component C5	85.16%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.12%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.88%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.45%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.31%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.52%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.92%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.47%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589254
• LOTUS: LTS0012656
• wikiData: Q105340991