Prometaphanine

Details

• Internal ID: 9bfd71af-fb15-40b8-af2e-0591fa0d4a71
• Taxonomy: Benzenoids > Phenanthrenes and derivatives
• IUPAC Name: (1R,8S,10S)-8-hydroxy-3,4,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraen-11-one
• SMILES (Canonical): CN1CCC23C1(CC(C4=C2C(=C(C=C4)OC)OC)O)C(=O)C(=CC3)OC
• SMILES (Isomeric): CN1CC[C@@]23[C@@]1(C[C@@H](C4=C2C(=C(C=C4)OC)OC)O)C(=O)C(=CC3)OC
• InChI: InChI=1S/C20H25NO5/c1-21-10-9-19-8-7-15(25-3)18(23)20(19,21)11-13(22)12-5-6-14(24-2)17(26-4)16(12)19/h5-7,13,22H,8-11H2,1-4H3/t13-,19+,20+/m0/s1
• InChI Key: WOJRBUGBSKAUMI-CJMONDIMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₅NO₅
• Molecular Weight: 359.40 g/mol
• Exact Mass: 359.17327290 g/mol
• Topological Polar Surface Area (TPSA): 68.20 Ų
• XlogP: 1.80

Synonyms

• 6858-85-1
• Prometaphanin
• AKOS032962113
• FS-8958

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	97.66%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.93%	86.33%
CHEMBL4040	P28482	MAP kinase ERK2	93.86%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.80%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.63%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.33%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.38%	97.25%
CHEMBL2535	P11166	Glucose transporter	88.47%	98.75%
CHEMBL2581	P07339	Cathepsin D	88.06%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.99%	90.71%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.51%	93.99%

Plants that contains it

• Stephania japonica

Cross-Links

• PubChem: 91895299
• LOTUS: LTS0222869
• wikiData: Q105309545