Oxyguttiferone K

ID: ALA4533587

PubChem CID: 102164368

Max Phase: Preclinical

Molecular Formula: C38H48O6

Molecular Weight: 600.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)=CCC[C@@]1(C)[C@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)c3c(oc4cc(O)c(O)cc4c3=O)[C@]1(CC=C(C)C)C2=O

Standard InChI:  InChI=1S/C38H48O6/c1-22(2)11-10-16-36(9)26(13-12-23(3)4)21-37(17-14-24(5)6)33(42)31-32(41)27-19-28(39)29(40)20-30(27)44-34(31)38(36,35(37)43)18-15-25(7)8/h11-12,14-15,19-20,26,39-40H,10,13,16-18,21H2,1-9H3/t26-,36+,37+,38-/m1/s1

Standard InChI Key:  GZQAPOIQSOAIFT-HYOCDBLYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4533587

   (1R,13R,15R,16S)-6,7-dihydroxy-16-methyl-1,13,15-tris(3-methylbut-2-enyl)-16-(4-methylpent-3-enyl)-3-oxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 600.80

Molecular Weight (Monoisotopic): 600.3451

AlogP: 9.04

#Rotatable Bonds: 9

Polar Surface Area: 104.81

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.12

CX Basic pKa: ┄

CX LogP: 9.34

CX LogD: 8.10

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.17

Np Likeness Score: 2.25

References

1. Di Micco S, Masullo M, Bandak AF, Berger JM, Riccio R, Piacente S, Bifulco G..  (2019)  Garcinol and Related Polyisoprenylated Benzophenones as Topoisomerase II Inhibitors: Biochemical and Molecular Modeling Studies.,  82  (10): [PMID:31618025] [10.1021/acs.jnatprod.9b00382]

Source

Source(1):

• Scientific Literature