(+/-)-Blestanol K

ID: ALA5271273

Chembl Id: CHEMBL5271273

Max Phase: Preclinical

Molecular Formula: C29H26O5

Molecular Weight: 454.52

Names and Identifiers

Canonical SMILES:  COc1cc(O)c(Cc2ccc(O)cc2)c2c1C(c1ccc(O)cc1)c1ccc(O)cc1CC2

Standard InChI:  InChI=1S/C29H26O5/c1-34-27-16-26(33)25(14-17-2-7-20(30)8-3-17)24-12-6-19-15-22(32)11-13-23(19)28(29(24)27)18-4-9-21(31)10-5-18/h2-5,7-11,13,15-16,28,30-33H,6,12,14H2,1H3

Standard InChI Key:  PCNQOIKGXUCERS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5271273

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 454.52

Molecular Weight (Monoisotopic): 454.1780

AlogP: 5.39

#Rotatable Bonds: 4

Polar Surface Area: 90.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.31

CX Basic pKa: ┄

CX LogP: 6.77

CX LogD: 6.76

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.33

Np Likeness Score: 0.79

References

1. Geske L, Baier J, Boulos JC, Efferth T, Opatz T..  (2023)  Xylochemical Synthesis and Biological Evaluation of the Orchidaceous Natural Products Isoarundinin I, Bleochrin F, Blestanol K, and Pleionol.,  86  (1.0): [PMID:36538372] [10.1021/acs.jnatprod.2c00830]

Source

Source(1):

• Scientific Literature