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Sinulerectol C

ID: ALA4527440

Chembl Id: CHEMBL4527440

PubChem CID: 155545324

Max Phase: Preclinical

Molecular Formula: C20H32O4

Molecular Weight: 336.47

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  C=C(C)[C@@H]1CCC(=C)[C@@H](OO)CCC(=C)[C@H]2CC[C@@](C)(O2)[C@@H](O)C1

Standard InChI:  InChI=1S/C20H32O4/c1-13(2)16-8-6-15(4)18(24-22)9-7-14(3)17-10-11-20(5,23-17)19(21)12-16/h16-19,21-22H,1,3-4,6-12H2,2,5H3/t16-,17-,18+,19+,20-/m1/s1

Standard InChI Key:  LDSZQHNFGCMCQU-SWBPCFCJSA-N

Alternative Forms

  1. Parent:

    ALA4527440

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Associated Targets(Human)

Neutrophil (395 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
K562 (73714 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

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

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 336.47Molecular Weight (Monoisotopic): 336.2301AlogP: 4.41#Rotatable Bonds: 2
Polar Surface Area: 58.92Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 11.71CX Basic pKa: CX LogP: 3.74CX LogD: 3.74
Aromatic Rings: Heavy Atoms: 24QED Weighted: 0.45Np Likeness Score: 3.20

References

1. Huang CY, Tseng YJ, Chokkalingam U, Hwang TL, Hsu CH, Dai CF, Sung PJ, Sheu JH..  (2016)  Bioactive Isoprenoid-Derived Natural Products from a Dongsha Atoll Soft Coral Sinularia erecta.,  79  (5): [PMID:27142697] [10.1021/acs.jnatprod.5b01142]

Source