Terminamine C

Details

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Internal ID 1314aa01-f7d3-4b7c-8495-a3b141ae4c3e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 16-hydroxysteroids
IUPAC Name [(1R,3S,4R,5R,8S,9S,10S,11R,13S,14S,16S,17S)-1-acetyloxy-17-[(1S)-1-(dimethylamino)ethyl]-4,16-dihydroxy-10,13-dimethyl-3-[(3S)-2-oxo-3-propan-2-ylazetidin-1-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 3-methylbutanoate
SMILES (Canonical) CC(C)CC(=O)OC1CC2(C(CC(C2C(C)N(C)C)O)C3C1C4(C(CC3)C(C(CC4OC(=O)C)N5CC(C5=O)C(C)C)O)C)C
SMILES (Isomeric) C[C@@H]([C@H]1[C@H](C[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CC[C@@H]4[C@@]3([C@@H](C[C@@H]([C@@H]4O)N5C[C@@H](C5=O)C(C)C)OC(=O)C)C)OC(=O)CC(C)C)C)O)N(C)C
InChI InChI=1S/C36H60N2O7/c1-18(2)13-30(41)45-28-16-35(7)25(14-27(40)31(35)20(5)37(9)10)22-11-12-24-33(42)26(38-17-23(19(3)4)34(38)43)15-29(44-21(6)39)36(24,8)32(22)28/h18-20,22-29,31-33,40,42H,11-17H2,1-10H3/t20-,22-,23+,24-,25-,26-,27-,28+,29+,31-,32+,33+,35-,36+/m0/s1
InChI Key SUPKERYLYKAVRS-KIYBVETFSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H60N2O7
Molecular Weight 632.90 g/mol
Exact Mass 632.44005226 g/mol
Topological Polar Surface Area (TPSA) 117.00 Ų
XlogP 4.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Terminamine C

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 99.75% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.69% 85.14%
CHEMBL2581 P07339 Cathepsin D 98.70% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 97.36% 90.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 94.76% 95.89%
CHEMBL1871 P10275 Androgen Receptor 92.29% 96.43%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.93% 96.77%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.91% 93.00%
CHEMBL204 P00734 Thrombin 89.99% 96.01%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.91% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 89.35% 91.19%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.08% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.30% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.02% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.99% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.98% 90.08%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.24% 94.33%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.53% 96.38%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.95% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.79% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 85.10% 95.93%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.09% 93.04%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.59% 95.56%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.20% 97.50%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 83.84% 95.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.79% 89.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.51% 91.03%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.12% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.95% 89.50%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 80.69% 94.78%
CHEMBL5028 O14672 ADAM10 80.67% 97.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.66% 90.71%
CHEMBL332 P03956 Matrix metalloproteinase-1 80.51% 94.50%

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.
Pachysandra terminalis

Cross-Links

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PubChem 70697321
NPASS NPC470594
ChEMBL CHEMBL2087201
LOTUS LTS0214304
wikiData Q105261246