Griseorhodin F

ID: ALA3310035

Chembl Id: CHEMBL3310035

PubChem CID: 118706244

Max Phase: Preclinical

Molecular Formula: C14H14O6

Molecular Weight: 278.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)CCc1cc2cc(C)oc(=O)c2c(O)c1O

Standard InChI:  InChI=1S/C14H14O6/c1-7-5-9-6-8(3-4-10(15)19-2)12(16)13(17)11(9)14(18)20-7/h5-6,16-17H,3-4H2,1-2H3

Standard InChI Key:  RQPAEAIGXOANQF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3310035

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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: 278.26

Molecular Weight (Monoisotopic): 278.0790

AlogP: 1.62

#Rotatable Bonds: 3

Polar Surface Area: 96.97

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.50

CX Basic pKa: ┄

CX LogP: 2.53

CX LogD: 2.28

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.65

Np Likeness Score: 1.01

References

1. Lin Z, Zachariah MM, Marett L, Hughen RW, Teichert RW, Concepcion GP, Haygood MG, Olivera BM, Light AR, Schmidt EW..  (2014)  Griseorhodins D-F, neuroactive intermediates and end products of post-PKS tailoring modification in Griseorhodin biosynthesis.,  77  (5): [PMID:24786728] [10.1021/np500155d]

Source

Source(1):

• Scientific Literature