Racemosinine A

Details

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Internal ID a214ba02-00df-48c5-aaa8-6ebe1d38f663
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (1R,14S)-20,25-dimethoxy-30-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6,21-diol
SMILES (Canonical) CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)O)OC5=CC=C(CC6C7=C(O3)C(=C(C=C7CCN6)OC)O)C=C5)OC
SMILES (Isomeric) CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC(=C(C=C4)O)OC5=CC=C(C[C@H]6C7=C(O3)C(=C(C=C7CCN6)OC)O)C=C5)OC
InChI InChI=1S/C35H36N2O6/c1-37-13-11-22-17-30(40-2)31-19-25(22)27(37)15-21-6-9-28(38)29(16-21)42-24-7-4-20(5-8-24)14-26-33-23(10-12-36-26)18-32(41-3)34(39)35(33)43-31/h4-9,16-19,26-27,36,38-39H,10-15H2,1-3H3/t26-,27+/m0/s1
InChI Key UQNHXSCEVWBPSL-RRPNLBNLSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C35H36N2O6
Molecular Weight 580.70 g/mol
Exact Mass 580.25733687 g/mol
Topological Polar Surface Area (TPSA) 92.60 Ų
XlogP 5.50

Synonyms

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(+)-Racemosinine A
UNII-2K4HYW7Q31
2K4HYW7Q31
1236805-08-5
2H-1,24:12,15-Dietheno-6,10-metheno-16H-pyrido(2',3':17,18)(1,10)dioxacycloeicosino(2,3,4-ij)isoquinoline-9,22-diol, 3,4,4a,5,16a,17,18,19-octahydro-21,26-dimethoxy-4-methyl-, (4aR,16aS)-
Q27254853

2D Structure

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2D Structure of Racemosinine A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 99.34% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.78% 91.11%
CHEMBL3192 Q9BY41 Histone deacetylase 8 96.47% 93.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.89% 94.45%
CHEMBL2056 P21728 Dopamine D1 receptor 94.18% 91.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.02% 85.14%
CHEMBL217 P14416 Dopamine D2 receptor 92.44% 95.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.42% 95.89%
CHEMBL2581 P07339 Cathepsin D 90.84% 98.95%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 90.47% 91.03%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.19% 92.94%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.81% 89.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.60% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.50% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.97% 97.09%
CHEMBL4208 P20618 Proteasome component C5 84.79% 90.00%
CHEMBL2535 P11166 Glucose transporter 84.37% 98.75%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 83.80% 90.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.76% 94.00%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 83.25% 91.79%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.33% 89.50%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.84% 82.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.47% 90.71%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.74% 93.40%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 80.25% 80.78%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Cyclea racemosa
Pycnarrhena longifolia

Cross-Links

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PubChem 46872348
LOTUS LTS0148288
wikiData Q27254853