Roseadine

Details

• Internal ID: 47111b1f-2f64-4806-91ac-c9ca4b07ad27
• Taxonomy: Alkaloids and derivatives > Plumeran-type alkaloids
• IUPAC Name: methyl (1R,10S,11R,12R)-11-acetyloxy-12-ethyl-4-[(Z)-1-[(1S,15R,16R)-16-ethyl-16-hydroxy-3,13-diazatetracyclo[11.2.2.02,10.04,9]heptadeca-2(10),4,6,8-tetraen-15-yl]-3-methoxy-3-oxoprop-1-en-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
• SMILES (Canonical): CCC1(CN2CCC3=C(C1C(C2)C=C(C4=CC5=C(C=C4OC)N(C6C57CCN8C7C(C=CC8)(C(C6(C(=O)OC)O)OC(=O)C)CC)C)C(=O)OC)NC9=CC=CC=C39)O
• SMILES (Isomeric): CC[C@@]1(CN2CCC3=C([C@@H]1[C@H](C2)/C=C(/C4=CC5=C(C=C4OC)N(C6[C@]57CCN8C7[C@@](C=CC8)([C@H]([C@@]6(C(=O)OC)O)OC(=O)C)CC)C)\C(=O)OC)NC9=CC=CC=C39)O
• InChI: InChI=1S/C46H56N4O9/c1-8-43-16-12-18-50-20-17-45(39(43)50)32-22-30(35(56-5)23-34(32)48(4)40(45)46(55,42(53)58-7)41(43)59-26(3)51)31(38(52)57-6)21-27-24-49-19-15-29-28-13-10-11-14-33(28)47-37(29)36(27)44(54,9-2)25-49/h10-14,16,21-23,27,36,39-41,47,54-55H,8-9,15,17-20,24-25H2,1-7H3/b31-21-/t27-,36-,39?,40?,41+,43+,44-,45+,46-/m0/s1
• InChI Key: JPJKITSCFHYWLR-IMQGIZBBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₅₆N₄O₉
• Molecular Weight: 809.00 g/mol
• Exact Mass: 808.40472938 g/mol
• Topological Polar Surface Area (TPSA): 154.00 Ų
• XlogP: 3.50

Synonyms

• NSC 304424
• CHEMBL505476
• Aspidospermidine-3-carboxylic acid, 4-(acetyloxyl)-6,7-didehydro-15-(2-(12-ethyl-1,2,4,5,6,7-hexahydro-12-hydroxy-3,6-ethano-3H-azocino(5,4-b)indol-5-yl)-1-(methoxycarbonyl)ethenyl)-3-hydroxy-16-methoxy-1-methyl-, methyl ester, (2beta,3beta,4beta,5alpha,12beta,15(3R,5R,6R,12R),19alpha)-

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.59%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.43%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.98%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.45%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.97%	95.56%
CHEMBL2535	P11166	Glucose transporter	95.47%	98.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.90%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.09%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.75%	93.99%
CHEMBL5747	Q92793	CREB-binding protein	88.86%	95.12%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.43%	95.17%
CHEMBL5028	O14672	ADAM10	88.38%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.10%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.70%	95.89%
CHEMBL2413	P32246	C-C chemokine receptor type 1	87.48%	89.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.19%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.80%	97.09%
CHEMBL217	P14416	Dopamine D2 receptor	85.00%	95.62%
CHEMBL4208	P20618	Proteasome component C5	84.95%	90.00%
CHEMBL233	P35372	Mu opioid receptor	84.84%	97.93%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.54%	92.62%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.90%	97.50%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	82.39%	85.83%
CHEMBL4302	P08183	P-glycoprotein 1	81.84%	92.98%
CHEMBL340	P08684	Cytochrome P450 3A4	81.58%	91.19%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	80.61%	90.95%

Plants that contains it

• Catharanthus roseus
• Plectranthus grandidentatus
• Plectranthus sanguineus

Cross-Links

• PubChem: 44559285
• LOTUS: LTS0110830
• wikiData: Q105344507