Dinklacorine

Details

• Internal ID: b3b759a7-c7cb-4be2-ab3f-a719d519781b
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: (8S,21R)-13,27-dimethoxy-7,22-dimethyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.14,30.110,14.115,19.03,8.025,33.028,32]hexatriaconta-1(30),2,4(34),10(36),11,13,15,17,19(35),25,27,32-dodecaen-16-ol
• SMILES (Canonical): CN1CCC2=CC3=C4C=C2C1CC5=CC(=C(C=C5)OC)C6=C(C=CC(=C6)CC7C8=C(O4)C(=C(C=C8CCN7C)OC)O3)O
• SMILES (Isomeric): CN1CCC2=CC3=C4C=C2[C@@H]1CC5=CC(=C(C=C5)OC)C6=C(C=CC(=C6)C[C@@H]7C8=C(O4)C(=C(C=C8CCN7C)OC)O3)O
• InChI: InChI=1S/C36H36N2O5/c1-37-11-9-22-17-31-32-19-24(22)27(37)15-21-6-8-30(40-3)26(14-21)25-13-20(5-7-29(25)39)16-28-34-23(10-12-38(28)2)18-33(41-4)35(42-31)36(34)43-32/h5-8,13-14,17-19,27-28,39H,9-12,15-16H2,1-4H3/t27-,28+/m0/s1
• InChI Key: MMGBHVBJOIKWMF-WUFINQPMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₆N₂O₅
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.26242225 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 6.10

Synonyms

• 60579-86-4
• Dinklacorin
• (41R,412S)-16,46-dimethoxy-42,411-dimethyl-41,42,43,44,49,410,411,412-octahydro-4(1,12)-[1,4]dioxino[2,3-g:6,5-h']diisoquinolina-1,2(1,3)-dibenzenacyclopentaphan-26-ol
• O12-Demethyl-O12'-methyltiliacorine
• CHEMBL2262628
• DTXSID70209381
• AKOS040751587
• Rodiasine, 6',7-didemethoxy-O12-demethyl-6',7-epoxy-O12'-methyl-, (1alpha,1'alpha)-
• (8S,21R)-13,27-dimethoxy-7,22-dimethyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.14,30.110,14.115,19.03,8.025,33.028,32]hexatriaconta-1(30),2,4(34),10(36),11,13,15,17,19(35),25,27,32-dodecaen-16-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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.46%	96.09%
CHEMBL217	P14416	Dopamine D2 receptor	96.02%	95.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.55%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.19%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	94.19%	91.49%
CHEMBL2581	P07339	Cathepsin D	93.87%	98.95%
CHEMBL2056	P21728	Dopamine D1 receptor	93.73%	91.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.01%	91.11%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.61%	89.62%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.55%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.25%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.75%	93.40%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.44%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.41%	89.00%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	87.27%	90.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.09%	94.00%
CHEMBL2535	P11166	Glucose transporter	86.05%	98.75%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	85.84%	82.38%
CHEMBL4208	P20618	Proteasome component C5	85.40%	90.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.72%	95.78%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	84.50%	80.78%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.89%	96.38%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.87%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.68%	92.94%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	81.17%	96.86%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	80.49%	95.53%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	80.05%	82.67%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.03%	99.15%

Plants that contains it

• Tiliacora dinklagei
• Tiliacora triandra

Cross-Links

• PubChem: 181286
• LOTUS: LTS0223865
• wikiData: Q83083658