ID: ALA4783239

Max Phase: Preclinical

Molecular Formula: C10H14O4

Molecular Weight: 198.22

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(=O)oc(C[C@H](C)O)c1C

Standard InChI:  InChI=1S/C10H14O4/c1-6(11)4-9-7(2)8(13-3)5-10(12)14-9/h5-6,11H,4H2,1-3H3/t6-/m0/s1

Standard InChI Key:  LTTQGGXAIBRGAM-LURJTMIESA-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: 198.22

Molecular Weight (Monoisotopic): 198.0892

AlogP: 0.88

#Rotatable Bonds: 3

Polar Surface Area: 59.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.33

CX LogD: 0.33

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.78

Np Likeness Score: 1.01

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