ID: ALA3758472

Max Phase: Preclinical

Molecular Formula: C21H28O9

Molecular Weight: 424.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1CCC[C@H](C[C@H]2Cc3cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3C(=O)O2)O1

Standard InChI:  InChI=1S/C21H28O9/c1-10-3-2-4-13(27-10)8-14-6-11-5-12(23)7-15(17(11)20(26)28-14)29-21-19(25)18(24)16(9-22)30-21/h5,7,10,13-14,16,18-19,21-25H,2-4,6,8-9H2,1H3/t10-,13+,14+,16+,18+,19+,21-/m0/s1

Standard InChI Key:  UPNGLWVUIIOJCW-QZOKDQRNSA-N

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

Properties

Molecular Weight: 424.45

Molecular Weight (Monoisotopic): 424.1733

AlogP: 0.64

#Rotatable Bonds: 5

Polar Surface Area: 134.91

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.43

CX Basic pKa:

CX LogP: 0.97

CX LogD: 0.93

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.50

Np Likeness Score: 2.40

References

1. Kim DC, Quang TH, Ngan NT, Yoon CS, Sohn JH, Yim JH, Feng Y, Che Y, Kim YC, Oh H..  (2015)  Dihydroisocoumarin Derivatives from Marine-Derived Fungal Isolates and Their Anti-inflammatory Effects in Lipopolysaccharide-Induced BV2 Microglia.,  78  (12): [PMID:26651366] [10.1021/acs.jnatprod.5b00614]

Source

Source(1):

• Scientific Literature