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Alpha-zeorin

ID: ALA5316204

Max Phase: Preclinical

Molecular Formula: C30H52O2

Molecular Weight: 444.74

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CC(C)(O)[C@H]1CC[C@@]2(C)C1CC[C@]1(C)C2CCC2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@@H](O)C[C@]21C

Standard InChI:  InChI=1S/C30H52O2/c1-25(2)14-9-15-28(6)23-11-10-22-27(5)16-12-19(26(3,4)32)20(27)13-17-29(22,7)30(23,8)18-21(31)24(25)28/h19-24,31-32H,9-18H2,1-8H3/t19-,20?,21-,22?,23?,24-,27-,28+,29+,30+/m0/s1

Standard InChI Key:  KYBLAIAGFNCVHL-GVXYRSJCSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA5316204

    ---

Associated Targets(non-human)

P388 (20296 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: 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

Calculated Properties

Molecular Weight: 444.74Molecular Weight (Monoisotopic): 444.3967AlogP: 7.22#Rotatable Bonds: 1
Polar Surface Area: 40.46Molecular Species: NEUTRALHBA: 2HBD: 2
#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 6.32CX LogD: 6.32
Aromatic Rings: Heavy Atoms: 32QED Weighted: 0.45Np Likeness Score: 2.82

References

1. Asakawa Y, Ludwiczuk A..  (2018)  Chemical Constituents of Bryophytes: Structures and Biological Activity.,  81  (3): [PMID:29019405] [10.1021/acs.jnatprod.6b01046]

Source