ID: ALA5204042

Max Phase: Preclinical

Molecular Formula: C22H28O8

Molecular Weight: 420.46

Representations

Canonical SMILES:  Cc1oc(=O)c2c(c1C)O[C@]1(C)[C@H](O)C(=O)[C@]3(O)C(C)(C)C(=O)C[C@@]3(O)[C@H](C)[C@H]1C2

Standard InChI:  InChI=1S/C22H28O8/c1-9-11(3)29-18(26)12-7-13-10(2)21(27)8-14(23)19(4,5)22(21,28)17(25)16(24)20(13,6)30-15(9)12/h10,13,16,24,27-28H,7-8H2,1-6H3/t10-,13-,16-,20+,21-,22+/m1/s1

Standard InChI Key:  WGHOCMXHILEPRJ-OZTGSLONSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 420.46

Molecular Weight (Monoisotopic): 420.1784

AlogP: 0.61

#Rotatable Bonds: 0

Polar Surface Area: 134.27

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.38

CX Basic pKa:

CX LogP: 1.04

CX LogD: 1.04

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.56

Np Likeness Score: 1.58

References

1. Zhao M, Tang Y, Xie J, Zhao Z, Cui H..  (2021)  Meroterpenoids produced by fungi: Occurrence, structural diversity, biological activities, and their molecular targets.,  209  [PMID:33032085] [10.1016/j.ejmech.2020.112860]

Source

Source(1):

• Scientific Literature