ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL286494
CHEMBL286494
Compound Name HYPERICIN
ChEMBL Synonyms Hypericin
Max Phase 0
Trade Names
Molecular Formula C30H16O8

Additional synonyms for CHEMBL286494 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(O)c2C(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6C(=O)c7c(O)cc(C)c8c ...
Download SMILES
Standard InChI InChI=1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-2 ...
Download InChI
Standard InChI Key BTXNYTINYBABQR-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL286494

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
504.4 504.0845 5.04 0 155.52 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 6 3 8 6 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.91 - 10.83 10.07 6 38 0.16

Structural Alerts

There are 9 structural alerts for CHEMBL286494. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BTXNYTINYBABQR-UHFFFAOYSA-N
PubChem SID: 124892429 SID: 26755796 SID: 26756738 SID: 579322 SID: 580981
Wikipedia Hypericin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL286494



ACToR 548-04-9
BindingDB 50060874
ChEBI 5835
DrugBank DB13014
eMolecules 522202
EPA CompTox Dashboard DTXSID40203270
FDA SRS 7V2F1075HD
Human Metabolome Database HMDB0034271
IBM Patent System 5E8FA7A571AF41AA89E9DE30C00F0FC1
KEGG Ligand C07606
LINCS LSM-2650
LipidMaps LMPK13040001
Mcule MCULE-7319800130
MolPort MolPort-003-983-595
Nikkaji J6.443B
NMRShiftDB 10022062
PubChem 5281051
PubChem: Drugs of the Future 12014204
PubChem: Thomson Pharma 14908997
SureChEMBL SCHEMBL3182
ZINC ZINC000003780340

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