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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2106664
CHEMBL2106664
Compound Name BOLANDIOL DIPROPIONATE
ChEMBL Synonyms SC-7525 | Bolandiol | Bolandiol Dipropionate
Max Phase 0
Trade Names
Molecular Formula C24H36O4

Additional synonyms for CHEMBL2106664 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(=O)O[C@H]1CCC2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCC2= ...
Download SMILES
Standard InChI InChI=1S/C24H36O4/c1-4-22(25)27-16-7-9-17-15(14-16)6-8-19-18 ...
Download InChI
Standard InChI Key JFAXVZXNIGIDDA-ABBKQRNASA-N

Molecule Features

CHEMBL2106664 compound icon
Drug Type:Natural Product Rule of Five:N First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are 2 structural alerts for CHEMBL2106664. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL2106664

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2106664. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL3559 Steryl-sulfatase Homo sapiens 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 0.947
CHEMBL3056 Androgen Receptor Mus musculus 0.781
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.563



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL3559 Steryl-sulfatase Homo sapiens 1.000
CHEMBL3394 Tubulin beta chain Bos taurus 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 1.000
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 1.000
CHEMBL4780 Acetylcholinesterase Torpedo californica 0.998
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 0.995
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 0.938
CHEMBL3056 Androgen Receptor Mus musculus 0.720
CHEMBL1871 Androgen Receptor Homo sapiens 0.307
CHEMBL3041 Mu opioid receptor Bos taurus 0.248

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
388.5 388.2614 5.26 6 52.6 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 1 4 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.09 6.38 .92 .79 0 28 0.46

Compound Cross References

ChemSpider ChemSpider:JFAXVZXNIGIDDA-ABBKQRNASA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2106664



PubChem 70691434

UniChem REST Service Call: https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/JFAXVZXNIGIDDA-ABBKQRNASA-N spacer
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