Aspidospermatine

Details

• Internal ID: 67b7bb04-4bd9-41bc-85d5-6a09d4aaae95
• Taxonomy: Alkaloids and derivatives > Strychnos alkaloids
• IUPAC Name: 1-[(1R,9R,11R,17R,18E)-18-ethylidene-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]ethanone
• SMILES (Canonical): CC=C1C2CCN3C1C4(CC3)C(C2)N(C5=C4C=CC=C5OC)C(=O)C
• SMILES (Isomeric): C/C=C/1\[C@@H]2CCN3[C@H]1[C@@]4(CC3)[C@@H](C2)N(C5=C4C=CC=C5OC)C(=O)C
• InChI: InChI=1S/C21H26N2O2/c1-4-15-14-8-10-22-11-9-21(20(15)22)16-6-5-7-17(25-3)19(16)23(13(2)24)18(21)12-14/h4-7,14,18,20H,8-12H2,1-3H3/b15-4+/t14-,18-,20-,21-/m1/s1
• InChI Key: CCNTUVFHVFQEJI-ULBRXFQASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆N₂O₂
• Molecular Weight: 338.40 g/mol
• Exact Mass: 338.199428076 g/mol
• Topological Polar Surface Area (TPSA): 32.80 Ų
• XlogP: 2.20

Synonyms

• 5794-14-9
• 1-[(1R,9R,11R,17R,18E)-18-ethylidene-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]ethanone
• C09041
• CHEBI:2888
• DTXSID90415109
• Q27105867

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	99.07%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.55%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.77%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.62%	86.33%
CHEMBL3474	P14555	Phospholipase A2 group IIA	92.29%	94.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.21%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.77%	97.14%
CHEMBL5028	O14672	ADAM10	87.34%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.15%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.99%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.44%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	86.43%	91.19%
CHEMBL2581	P07339	Cathepsin D	84.80%	98.95%
CHEMBL284	P27487	Dipeptidyl peptidase IV	84.22%	95.69%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.16%	100.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.29%	89.62%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.08%	90.24%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.84%	90.24%
CHEMBL2535	P11166	Glucose transporter	80.92%	98.75%

Plants that contains it

• Aspidosperma tomentosum
• Vallesia glabra

Cross-Links

• PubChem: 5281351
• LOTUS: LTS0138162
• wikiData: Q27105867