ID: ALA4761458

Max Phase: Preclinical

Molecular Formula: C13H16O6

Molecular Weight: 268.26

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(O)c2c(c1C)[C@@H](C)[C@@](O)(CO)OC2=O

Standard InChI:  InChI=1S/C13H16O6/c1-6-9(18-3)4-8(15)11-10(6)7(2)13(17,5-14)19-12(11)16/h4,7,14-15,17H,5H2,1-3H3/t7-,13-/m1/s1

Standard InChI Key:  FQHKKOGWSXLRAC-FUXBKTLASA-N

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

Properties

Molecular Weight: 268.26

Molecular Weight (Monoisotopic): 268.0947

AlogP: 0.66

#Rotatable Bonds: 2

Polar Surface Area: 96.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.89

CX Basic pKa:

CX LogP: 1.95

CX LogD: 1.95

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.68

Np Likeness Score: 1.71

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