Helioscopid C

ID: ALA5199499

PubChem CID: 168291454

Max Phase: Preclinical

Molecular Formula: C29H36O8

Molecular Weight: 512.60

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CC(=O)O[C@]12C[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]1/C=C(\C)[C@H](O)CC(=O)C(C)(C)[C@@H](O)/C=C(\C)C2=O

Standard InChI:  InChI=1S/C29H36O8/c1-16-12-21-25(36-27(35)20-10-8-7-9-11-20)18(3)15-29(21,37-19(4)30)26(34)17(2)13-23(32)28(5,6)24(33)14-22(16)31/h7-13,18,21-23,25,31-32H,14-15H2,1-6H3/b16-12+,17-13+/t18-,21+,22-,23+,25+,29-/m1/s1

Standard InChI Key:  LRHZYZQQBGOKEN-WSECGAEZSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5199499

    ---

Associated Targets(Human)

KCNA3 Tclin Voltage-gated potassium channel subunit Kv1.3 (1067 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HEK293 (82097 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 512.60Molecular Weight (Monoisotopic): 512.2410AlogP: 3.35#Rotatable Bonds: 3
Polar Surface Area: 127.20Molecular Species: NEUTRALHBA: 8HBD: 2
#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.95CX Basic pKa: CX LogP: 4.14CX LogD: 4.14
Aromatic Rings: 1Heavy Atoms: 37QED Weighted: 0.47Np Likeness Score: 2.44

References

1. Zhou CG, Xiang ZN, Zhao N, Sun X, Hu ZF, Wu JL, Xia RF, Chen C, Su JC, Chen JC, Wan LS..  (2022)  Jatrophane Diterpenoids with Kv1.3 Ion Channel Inhibitory Effects from Euphorbia helioscopia.,  85  (4.0): [PMID:35245067] [10.1021/acs.jnatprod.1c00879]

Source