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Berkeleytrione

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 fce86bc1-35f5-4c94-942b-497cdbc60742
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 1-hydroxysteroids
IUPAC Name methyl (1R,2S,9R,10S,11R,13R,15S)-9,15-dihydroxy-2,6,6,10,13,15-hexamethyl-17-methylidene-7,14,16-trioxotetracyclo[11.3.1.02,11.05,10]heptadec-4-ene-1-carboxylate
SMILES (Canonical) CC1(C(=O)CC(C2(C1=CCC3(C2CC4(C(=C)C3(C(=O)C(C4=O)(C)O)C(=O)OC)C)C)C)O)C
SMILES (Isomeric) C[C@]12CC=C3[C@]([C@@H]1C[C@@]4(C(=C)[C@]2(C(=O)[C@@](C4=O)(C)O)C(=O)OC)C)([C@@H](CC(=O)C3(C)C)O)C
InChI InChI=1S/C26H34O7/c1-13-22(4)12-15-23(5,26(13,20(31)33-8)19(30)25(7,32)18(22)29)10-9-14-21(2,3)16(27)11-17(28)24(14,15)6/h9,15,17,28,32H,1,10-12H2,2-8H3/t15-,17-,22-,23+,24-,25+,26+/m1/s1
InChI Key BNDPVNXDSQOTOY-OKCDOLPESA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C26H34O7
Molecular Weight 458.50 g/mol
Exact Mass 458.23045342 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 1.80

Synonyms

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CHEBI:69022
CHEMBL252716
SCHEMBL23361501
DTXSID301031469
Q16840653
methyl (1R,2S,9R,10S,11R,13R,15S)-9,15-dihydroxy-2,6,6,10,13,15-hexamethyl-17-methylidene-7,14,16-trioxotetracyclo[11.3.1.02,11.05,10]heptadec-4-ene-1-carboxylate
methyl (1R,6aS,7R,9S,11R,12aR,12bS)-1,9-dihydroxy-4,4,6a,9,11,12b-hexamethyl-13-methylidene-3,8,10-trioxo-1,3,4,6,6a,8,9,10,11,12,12a,12b-dodecahydro-7,11-methanocycloocta[a]naphthalene-7(2H)-carboxylate

2D Structure

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2D Structure of Berkeleytrione

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 95.62% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.52% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.18% 85.14%
CHEMBL2581 P07339 Cathepsin D 91.67% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 89.36% 91.49%
CHEMBL340 P08684 Cytochrome P450 3A4 87.36% 91.19%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.33% 93.03%
CHEMBL4040 P28482 MAP kinase ERK2 85.84% 83.82%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.46% 99.23%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.81% 96.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.12% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.37% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.83% 91.07%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.77% 94.00%
CHEMBL4208 P20618 Proteasome component C5 80.61% 90.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.03% 82.69%

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.
There are no matching plants.

Cross-Links

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PubChem 21580418
LOTUS LTS0071799
wikiData Q16840653