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(8R,21S)-16,27-dimethoxy-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-13-ol

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 13eb7b90-a0cb-4c8f-ba97-4073389620a5
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (8R,21S)-16,27-dimethoxy-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-13-ol
SMILES (Canonical) COC1=C2C=C(CC3C4=C5C(=C(C=C4CCN3)OC)OC6=C(O5)C=C7C(CC8=CC2=C(C=C8)O)NCCC7=C6)C=C1
SMILES (Isomeric) COC1=C2C=C(C[C@H]3C4=C5C(=C(C=C4CCN3)OC)OC6=C(O5)C=C7[C@@H](CC8=CC2=C(C=C8)O)NCCC7=C6)C=C1
InChI InChI=1S/C34H32N2O5/c1-38-28-6-4-19-12-24(28)23-11-18(3-5-27(23)37)13-25-22-17-30-29(15-20(22)7-9-35-25)40-33-31(39-2)16-21-8-10-36-26(14-19)32(21)34(33)41-30/h3-6,11-12,15-17,25-26,35-37H,7-10,13-14H2,1-2H3/t25-,26+/m1/s1
InChI Key CTOXZASNPMHYIO-FTJBHMTQSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C34H32N2O5
Molecular Weight 548.60 g/mol
Exact Mass 548.23112213 g/mol
Topological Polar Surface Area (TPSA) 81.20 Ų
XlogP 5.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (8R,21S)-16,27-dimethoxy-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-13-ol

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 97.71% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.68% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 93.55% 91.49%
CHEMBL2581 P07339 Cathepsin D 91.43% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.39% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.33% 96.21%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.08% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.66% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.98% 94.45%
CHEMBL2535 P11166 Glucose transporter 88.83% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.97% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.26% 85.14%
CHEMBL4040 P28482 MAP kinase ERK2 87.07% 83.82%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.33% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.44% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.06% 89.00%
CHEMBL217 P14416 Dopamine D2 receptor 85.03% 95.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.97% 99.17%
CHEMBL2056 P21728 Dopamine D1 receptor 83.07% 91.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.17% 99.23%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.94% 89.62%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.08% 99.15%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.82% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.44% 96.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.14% 90.71%

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.
Pachygone ovata

Cross-Links

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PubChem 163026003
LOTUS LTS0224504
wikiData Q104969962