ID: ALA4796354

Max Phase: Preclinical

Molecular Formula: C16H14O6

Molecular Weight: 302.28

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)c1cc(OC)cc2c1-c1oc(C)cc(=O)c1CO2

Standard InChI:  InChI=1S/C16H14O6/c1-8-4-12(17)11-7-21-13-6-9(19-2)5-10(16(18)20-3)14(13)15(11)22-8/h4-6H,7H2,1-3H3

Standard InChI Key:  JVDBGCYLIHXISY-UHFFFAOYSA-N

Molecule Features

Natural Product: No

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

Properties

Molecular Weight: 302.28

Molecular Weight (Monoisotopic): 302.0790

AlogP: 2.30

#Rotatable Bonds: 2

Polar Surface Area: 74.97

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.41

CX LogD: 1.41

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.79

Np Likeness Score: 0.88

References

1. M Hussain FB,Al-Khdhairawi AAQ,Kok Sing H,Muhammad Low AL,Anouar EH,Thomas NF,Alias SA,Manshoor N,Weber JF.  (2020)  Structure Elucidation of the spiro-Polyketide Svalbardine B from the Arctic Fungal Endophyte Poaceicola sp. E1PB with Support from Extensive ESI-MS Interpretation.,  83  (12): [PMID:33233893] [10.1021/acs.jnatprod.9b01105]

Source

Source(1):

• Scientific Literature