Annocherine B

Details

• Internal ID: 1f8d7be8-4e9a-4564-a2b2-a1a1b3806c0d
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
• IUPAC Name: 1-[(S)-(4-hydroxyphenyl)-methoxymethyl]-6-methoxyisoquinolin-7-ol
• SMILES (Canonical): COC1=C(C=C2C(=C1)C=CN=C2C(C3=CC=C(C=C3)O)OC)O
• SMILES (Isomeric): COC1=C(C=C2C(=C1)C=CN=C2[C@H](C3=CC=C(C=C3)O)OC)O
• InChI: InChI=1S/C18H17NO4/c1-22-16-9-12-7-8-19-17(14(12)10-15(16)21)18(23-2)11-3-5-13(20)6-4-11/h3-10,18,20-21H,1-2H3/t18-/m0/s1
• InChI Key: UGPTYMLHEHFVJS-SFHVURJKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₇NO₄
• Molecular Weight: 311.30 g/mol
• Exact Mass: 311.11575802 g/mol
• Topological Polar Surface Area (TPSA): 71.80 Ų
• XlogP: 2.70

Synonyms

• CHEBI:174974
• 1-[(S)-(4-hydroxyphenyl)-methoxymethyl]-6-methoxyisoquinolin-7-ol

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
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	96.23%	93.10%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.94%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.20%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.84%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.54%	99.15%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	92.60%	89.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.35%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.30%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.60%	99.17%
CHEMBL2535	P11166	Glucose transporter	90.74%	98.75%
CHEMBL5747	Q92793	CREB-binding protein	90.36%	95.12%
CHEMBL4208	P20618	Proteasome component C5	90.11%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.28%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.11%	94.45%
CHEMBL2581	P07339	Cathepsin D	84.37%	98.95%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.86%	100.00%
CHEMBL5014	O43353	Serine/threonine-protein kinase RIPK2	83.65%	86.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.75%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.55%	92.94%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.46%	93.65%
CHEMBL1907	P15144	Aminopeptidase N	80.41%	93.31%

Plants that contains it

• Alstonia angustiloba
• Amphiachyris dracunculoides
• Annona cherimola
• Baccharis grandicapitulata
• Beesia calthifolia
• Boschniakia rossica
• Botrychium ternatum
• Bursera kerberi
• Clerodendrum trichotomum
• Clinacanthus nutans
• Crotalaria stolzii
• Curcuma aeruginosa
• Delphinium giraldii
• Eucalyptus albens
• Euonymus fortunei
• Euploca racemosa
• Hedysarum gmelinii
• Helenium integrifolium
• Juniperus scopulorum
• Lasianthaea podocephala
• Lupinus cosentinii
• Melampodium leucanthum
• Myrica pensylvanica
• Neopallasia pectinata
• Papaver pseudocanescens
• Pellacalyx axillaris
• Peperomia filiformis
• Phlomis crinita
• Psidium acutangulum
• Pyrolirion flavum
• Renealmia alpinia
• Rhododendron mucronulatum
• Seseli libanotis
• Sideritis dasygnaphala
• Stellaria media
• Tephroseris kirilowii
• Tephroseris palustris

Cross-Links

• PubChem: 5319094
• NPASS: NPC117423
• LOTUS: LTS0271469
• wikiData: Q105272497