Rabelomycin

Details

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Internal ID ccf1ab89-8bf0-4843-830a-120911b5e196
Taxonomy Phenylpropanoids and polyketides > Angucyclines
IUPAC Name (3R)-3,6,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILES (Canonical) CC1(CC2=CC(=C3C(=C2C(=O)C1)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O
SMILES (Isomeric) C[C@]1(CC2=CC(=C3C(=C2C(=O)C1)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O
InChI InChI=1S/C19H14O6/c1-19(25)6-8-5-11(21)15-16(13(8)12(22)7-19)17(23)9-3-2-4-10(20)14(9)18(15)24/h2-5,20-21,25H,6-7H2,1H3/t19-/m1/s1
InChI Key JJOLHRYZQSDLSA-LJQANCHMSA-N
Popularity 12 references in papers

Physical and Chemical Properties

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Molecular Formula C19H14O6
Molecular Weight 338.30 g/mol
Exact Mass 338.07903816 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 2.00

Synonyms

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CHEMBL2164969
CHEBI:32086
(3R)-3,6,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
AC1L9F8R
2V4
DTXSID20951065
CPD-12953
ZINC04654730
AKOS040747345
Q27114779
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Rabelomycin

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.16% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.00% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.91% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 95.52% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.87% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.47% 99.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.31% 93.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.68% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.79% 86.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.78% 82.69%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.22% 99.15%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.08% 96.38%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.62% 93.40%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 86.52% 96.67%
CHEMBL4208 P20618 Proteasome component C5 85.42% 90.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.65% 96.21%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.48% 93.99%
CHEMBL1951 P21397 Monoamine oxidase A 83.43% 91.49%
CHEMBL2535 P11166 Glucose transporter 83.02% 98.75%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.19% 92.94%
CHEMBL3492 P49721 Proteasome Macropain subunit 82.12% 90.24%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.97% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 81.65% 94.73%
CHEMBL2056 P21728 Dopamine D1 receptor 80.65% 91.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.37% 100.00%

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 443810
LOTUS LTS0215664
wikiData Q27114779