Oxyacanthan-12'-ol, 6',7-epoxy-6-methoxy-2,2'-dimethyl-, (1'alpha)-

Details

• Internal ID: 965cdff7-1b8c-4520-87a3-5548465f5258
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: (8S,21S)-27-methoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-ol
• SMILES (Canonical): CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=CC(=C(O3)C=C8CCN7C)O4)O)OC
• SMILES (Isomeric): CN1CCC2=CC(=C3C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@H]7C8=CC(=C(O3)C=C8CCN7C)O4)O)OC
• InChI: InChI=1S/C35H34N2O5/c1-36-12-10-22-17-30-31-19-25(22)26(36)15-21-6-9-28(38)29(16-21)40-24-7-4-20(5-8-24)14-27-33-23(11-13-37(27)2)18-32(39-3)34(41-30)35(33)42-31/h4-9,16-19,26-27,38H,10-15H2,1-3H3/t26-,27-/m0/s1
• InChI Key: GOYCVNCWKXBQBF-SVBPBHIXSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₃₄N₂O₅
• Molecular Weight: 562.70 g/mol
• Exact Mass: 562.24677219 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 6.00

Synonyms

• Efirine
• Oxyacanthan-12'-ol, 6',7-epoxy-6-methoxy-2,2'-dimethyl-, (1'alpha)-
• (8S,21S)-27-methoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-ol
• (+)-cocsuline
• COCSULINE
• CHEMBL447886
• SCHEMBL16251978
• DTXSID30180905
• C35-H34-N2-O5

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	99.50%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.30%	91.11%
CHEMBL217	P14416	Dopamine D2 receptor	95.24%	95.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.11%	95.56%
CHEMBL2056	P21728	Dopamine D1 receptor	92.05%	91.00%
CHEMBL2581	P07339	Cathepsin D	91.84%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.29%	93.99%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.19%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.58%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.83%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.39%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.93%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.75%	89.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.82%	93.40%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.64%	89.62%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	83.95%	82.38%
CHEMBL4208	P20618	Proteasome component C5	83.75%	90.00%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	83.55%	90.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.33%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.96%	92.94%
CHEMBL2535	P11166	Glucose transporter	82.70%	98.75%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.36%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	82.28%	91.49%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.06%	89.50%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.73%	80.78%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.48%	99.17%

Plants that contains it

• Aglaia odorata
• Albertisia delagoensis
• Cocculus pendulus
• Leptopus chinensis
• Pachygone dasycarpa
• Phoenix dactylifera
• Solanum lasiocarpum
• Synclisia scabrida
• Triclisia dictyophylla
• Triclisia gilletii

Cross-Links

• PubChem: 21579625
• NPASS: NPC274716
• ChEMBL: CHEMBL447886
• LOTUS: LTS0257584
• wikiData: Q83051517