6-hydroxy-8-methoxy-1-methyl-1,2,3a, 9b-tetrahydrocyclopenta[c]isochromene-3,5-dione

ID: ALA260980

Chembl Id: CHEMBL260980

PubChem CID: 44451457

Max Phase: Preclinical

Molecular Formula: C14H12O5

Molecular Weight: 260.24

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 1-deoxyrubralactone | 1-deoxyrubralactone|CHEMBL260980|BDBM50375301

Canonical SMILES:  COc1cc(O)c2c(=O)oc3c(c2c1)C(C)CC3=O

Standard InChI:  InChI=1S/C14H12O5/c1-6-3-10(16)13-11(6)8-4-7(18-2)5-9(15)12(8)14(17)19-13/h4-6,15H,3H2,1-2H3

Standard InChI Key:  WCUQVKQCPDVPRC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA260980

   1-Deoxyrubralactone

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 260.24

Molecular Weight (Monoisotopic): 260.0685

AlogP: 2.20

#Rotatable Bonds: 1

Polar Surface Area: 76.74

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.41

CX Basic pKa: ┄

CX LogP: 2.58

CX LogD: 2.57

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.85

Np Likeness Score: 1.46

References

1. Naganuma M, Nishida M, Kuramochi K, Sugawara F, Yoshida H, Mizushina Y..  (2008)  1-deoxyrubralactone, a novel specific inhibitor of families X and Y of eukaryotic DNA polymerases from a fungal strain derived from sea algae.,  16  (6): [PMID:18178092] [10.1016/j.bmc.2007.12.044]

Source

Source(1):

• Scientific Literature