21'-Oxovobtusine

Details

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Internal ID 29ec6389-e6fb-4255-918f-73fd4c8d18c5
Taxonomy Alkaloids and derivatives > Aspidospermatan-type alkaloids
IUPAC Name methyl 24'-hydroxy-19'-methoxy-9'-oxospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-4,17-diazaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate
SMILES (Canonical) COC1=CC=CC2=C1N3CC4(CC5C3(C26CCN7C6C8(C5)CC(=O)OC8CC7)O)CN9CCC12C9C3(C4OCC3)CC(=C1NC1=CC=CC=C21)C(=O)OC
SMILES (Isomeric) COC1=CC=CC2=C1N3CC4(CC5C3(C26CCN7C6C8(C5)CC(=O)OC8CC7)O)CN9CCC12C9C3(C4OCC3)CC(=C1NC1=CC=CC=C21)C(=O)OC
InChI InChI=1S/C43H48N4O7/c1-51-29-9-5-7-27-32(29)47-23-38(18-24-19-40-21-31(48)54-30(40)10-14-45-16-12-42(27,36(40)45)43(24,47)50)22-46-15-11-41-26-6-3-4-8-28(26)44-33(41)25(34(49)52-2)20-39(35(41)46)13-17-53-37(38)39/h3-9,24,30,35-37,44,50H,10-23H2,1-2H3
InChI Key RWRDIJCXMDTYOZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H48N4O7
Molecular Weight 732.90 g/mol
Exact Mass 732.35229988 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 3.60

Synonyms

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21'-oxovobtusine
NSC180538
DTXSID80306830
NSC-180538

2D Structure

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2D Structure of 21'-Oxovobtusine

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.47% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.49% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.95% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.98% 91.11%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 94.08% 97.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 93.31% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.58% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.99% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.76% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 87.89% 91.19%
CHEMBL5028 O14672 ADAM10 87.29% 97.50%
CHEMBL4208 P20618 Proteasome component C5 85.20% 90.00%
CHEMBL220 P22303 Acetylcholinesterase 83.31% 94.45%
CHEMBL2581 P07339 Cathepsin D 83.12% 98.95%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.82% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.25% 95.89%
CHEMBL230 P35354 Cyclooxygenase-2 82.16% 89.63%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.85% 94.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.01% 97.28%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.86% 96.39%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.83% 91.07%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.69% 92.62%
CHEMBL204 P00734 Thrombin 80.25% 96.01%

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.
Tabernaemontana sphaerocarpa

Cross-Links

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PubChem 301817
LOTUS LTS0064179
wikiData Q82054121