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Cephalostatin 6

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 dfa40fd4-da55-43d9-9905-8b69fa103ee7
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 17-hydroxysteroids
IUPAC Name
SMILES (Canonical) CC1C2CC(C3=C4CCC5CC6=C(CC5(C4=CC(=C23)OC17C(CC(O7)(C)C)O)C)N=C8CC9CCC1C(C9(CC8=N6)C)CC(C2(C1=CC1C2(C(C2(O1)C(CC(O2)(C)CO)O)C)O)C)O)O
SMILES (Isomeric) C[C@@H]1[C@@H]2CC(C3=C4CCC5CC6=C(C[C@]5(C4=CC(=C23)OC17C(CC(O7)(C)C)O)C)N=C8CC9CCC1C([C@@]9(CC8=N6)C)C[C@@H]([C@@]2(C1=C[C@@H]1[C@]2(C([C@]2(O1)[C@H](C[C@](O2)(C)CO)O)C)O)C)O)O
InChI InChI=1S/C53H70N2O10/c1-24-30-15-38(57)44-29-12-10-27-14-35-36(19-48(27,6)31(29)16-39(45(30)44)62-52(24)41(59)21-46(3,4)64-52)54-34-13-26-9-11-28-32(49(26,7)20-37(34)55-35)17-40(58)50(8)33(28)18-43-51(50,61)25(2)53(63-43)42(60)22-47(5,23-56)65-53/h16,18,24-28,30,32,38,40-43,56-61H,9-15,17,19-23H2,1-8H3/t24-,25?,26?,27?,28?,30+,32?,38?,40+,41?,42+,43-,47-,48-,49-,50+,51+,52?,53-/m1/s1
InChI Key GPCYNOXHQAAREG-NADGPVQSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H70N2O10
Molecular Weight 895.10 g/mol
Exact Mass 894.50304643 g/mol
Topological Polar Surface Area (TPSA) 184.00 Ų
XlogP 4.20

Synonyms

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NSC378732
NSC-378732
NCI60_003561
B712496K645

2D Structure

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2D Structure of Cephalostatin 6

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 98.94% 96.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 98.68% 89.05%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.64% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.72% 97.09%
CHEMBL1914 P06276 Butyrylcholinesterase 93.01% 95.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.82% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.86% 100.00%
CHEMBL204 P00734 Thrombin 90.56% 96.01%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.20% 92.94%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 87.89% 100.00%
CHEMBL259 P32245 Melanocortin receptor 4 87.43% 95.38%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 85.50% 98.46%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.96% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.53% 92.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.38% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.08% 89.00%
CHEMBL4208 P20618 Proteasome component C5 82.37% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.47% 99.17%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.28% 86.92%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.01% 97.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.80% 85.14%
CHEMBL226 P30542 Adenosine A1 receptor 80.57% 95.93%
CHEMBL2581 P07339 Cathepsin D 80.41% 98.95%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 6711245
LOTUS LTS0214996
wikiData Q105385740