Phomadecalin D

ID: ALA4546094

Chembl Id: CHEMBL4546094

PubChem CID: 155553459

Max Phase: Preclinical

Molecular Formula: C15H20O4

Molecular Weight: 264.32

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=C[C@@H]2O)C=C[C@@H](O)[C@@H]1C

Standard InChI:  InChI=1S/C15H20O4/c1-8(7-16)15-12(18)6-10-4-5-11(17)9(2)14(10,3)13(15)19-15/h4-6,9,11-13,16-18H,1,7H2,2-3H3/t9-,11+,12-,13+,14+,15-/m0/s1

Standard InChI Key:  LLKUBNIUIWQJBY-IUCIJCHOSA-N

Alternative Forms

  1. Parent:

    ALA4546094

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Associated Targets(Human)

RARA Tclin Retinoic acid receptor alpha (1324 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PPARD Tchem Peroxisome proliferator-activated receptor delta (6293 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

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: 264.32Molecular Weight (Monoisotopic): 264.1362AlogP: 0.55#Rotatable Bonds: 2
Polar Surface Area: 73.22Molecular Species: NEUTRALHBA: 4HBD: 3
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 13.40CX Basic pKa: CX LogP: -0.11CX LogD: -0.11
Aromatic Rings: Heavy Atoms: 19QED Weighted: 0.50Np Likeness Score: 3.82

References

1. Nakashima KI, Tomida J, Hirai T, Kawamura Y, Inoue M..  (2019)  Paraconiothins A-J: Sesquiterpenoids from the Endophytic Fungus Paraconiothyrium brasiliense ECN258.,  82  (12): [PMID:31815465] [10.1021/acs.jnatprod.9b00638]

Source