Isodihydrocadambine

Details

• Internal ID: c0460b6d-628f-4399-9141-be4db0009a11
• Taxonomy: Alkaloids and derivatives > Yohimbine alkaloids
• IUPAC Name: methyl 14-(hydroxymethyl)-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
• SMILES (Canonical): COC(=O)C1=COC(C2C1CC3C4=C(CCN3C2CO)C5=CC=CC=C5N4)OC6C(C(C(C(O6)CO)O)O)O
• SMILES (Isomeric): COC(=O)C1=COC(C2C1CC3C4=C(CCN3C2CO)C5=CC=CC=C5N4)OC6C(C(C(C(O6)CO)O)O)O
• InChI: InChI=1S/C27H34N2O10/c1-36-25(35)15-11-37-26(39-27-24(34)23(33)22(32)19(10-31)38-27)20-14(15)8-17-21-13(6-7-29(17)18(20)9-30)12-4-2-3-5-16(12)28-21/h2-5,11,14,17-20,22-24,26-28,30-34H,6-10H2,1H3
• InChI Key: FCECVXQMCZMWDG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₄N₂O₁₀
• Molecular Weight: 546.60 g/mol
• Exact Mass: 546.22134529 g/mol
• Topological Polar Surface Area (TPSA): 174.00 Ų
• XlogP: -0.40

Synonyms

• AKOS040763187
• 55624-02-7

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	99.30%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.25%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.46%	85.14%
CHEMBL2581	P07339	Cathepsin D	94.15%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.28%	97.09%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	92.46%	95.83%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.80%	94.45%
CHEMBL5028	O14672	ADAM10	89.64%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.00%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.03%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.48%	99.23%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.64%	86.92%
CHEMBL4208	P20618	Proteasome component C5	85.60%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.42%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.89%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	80.59%	91.49%

Plants that contains it

• Neolamarckia cadamba

Cross-Links

• PubChem: 53463365
• LOTUS: LTS0159444
• wikiData: Q104993096