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Conophyllidine

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 6481b5a6-8322-44c4-8a30-bdcd868b3f41
Taxonomy Alkaloids and derivatives > Aspidospermatan-type alkaloids
IUPAC Name dimethyl (2S,6R,13S,22R,23R,24R,35R,38S,39R)-13,24-diethyl-23,32-dihydroxy-30,31-dimethoxy-21-oxa-1,9,17,28-tetrazaundecacyclo[22.13.1.16,9.02,22.03,20.05,18.06,16.027,35.029,34.035,38.013,39]nonatriaconta-3,5(18),11,15,19,26,29,31,33-nonaene-15,26-dicarboxylate
SMILES (Canonical) CCC12CC(=C3C4(C1N(CC4)CC=C2)C5=C(N3)C=C6C(=C5)C7C(O6)C(C8(CC(=C9C1(C8N7CC1)C1=CC(=C(C(=C1N9)OC)OC)O)C(=O)OC)CC)O)C(=O)OC
SMILES (Isomeric) CC[C@@]12CC(=C3[C@@]4([C@@H]1N(CC4)CC=C2)C5=C(N3)C=C6C(=C5)[C@H]7[C@@H](O6)[C@@H]([C@@]8(CC(=C9[C@@]1([C@@H]8N7CC1)C1=CC(=C(C(=C1N9)OC)OC)O)C(=O)OC)CC)O)C(=O)OC
InChI InChI=1S/C44H50N4O9/c1-7-41-10-9-13-47-14-11-43(39(41)47)24-16-21-28(18-26(24)45-34(43)22(19-41)37(51)55-5)57-33-30(21)48-15-12-44-25-17-27(49)31(53-3)32(54-4)29(25)46-35(44)23(38(52)56-6)20-42(8-2,36(33)50)40(44)48/h9-10,16-18,30,33,36,39-40,45-46,49-50H,7-8,11-15,19-20H2,1-6H3/t30-,33+,36-,39+,40+,41+,42-,43-,44-/m0/s1
InChI Key XVLKCTCGGIJHCK-GXLFRJOSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C44H50N4O9
Molecular Weight 778.90 g/mol
Exact Mass 778.35777919 g/mol
Topological Polar Surface Area (TPSA) 151.00 Ų
XlogP 4.50

Synonyms

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CHEMBL455807

2D Structure

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2D Structure of Conophyllidine

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 99.28% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.02% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.17% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.13% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.17% 90.71%
CHEMBL4208 P20618 Proteasome component C5 93.14% 90.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.93% 91.07%
CHEMBL2581 P07339 Cathepsin D 89.01% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.83% 86.33%
CHEMBL3922 P50579 Methionine aminopeptidase 2 88.76% 97.28%
CHEMBL204 P00734 Thrombin 88.13% 96.01%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 88.08% 91.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.19% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.43% 92.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.21% 94.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.17% 96.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.98% 99.23%
CHEMBL4040 P28482 MAP kinase ERK2 84.61% 83.82%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.42% 93.03%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.21% 89.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.09% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.97% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.83% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.17% 94.33%
CHEMBL340 P08684 Cytochrome P450 3A4 81.44% 91.19%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.21% 100.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.84% 94.42%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.32% 100.00%

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 bovina
Tabernaemontana divaricata

Cross-Links

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PubChem 44566831
LOTUS LTS0132350
wikiData Q104401545