ID: ALA4467052

Max Phase: Preclinical

Molecular Formula: C41H44O12

Molecular Weight: 728.79

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O)c(-c3cc(C[C@H]4C(=O)OC[C@@H]4Cc4ccc(OC)c(OC)c4)cc(OC)c3O)c2)ccc1O

Standard InChI:  InChI=1S/C41H44O12/c1-47-33-9-7-23(17-35(33)49-3)11-27-21-53-41(46)29(27)13-25-15-31(39(44)37(19-25)51-5)30-14-24(18-36(50-4)38(30)43)12-28-26(20-52-40(28)45)10-22-6-8-32(42)34(16-22)48-2/h6-9,14-19,26-29,42-44H,10-13,20-21H2,1-5H3/t26-,27-,28+,29+/m0/s1

Standard InChI Key:  VSXAISWFAPYLSD-QUAHOIDUSA-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: 728.79

Molecular Weight (Monoisotopic): 728.2833

AlogP: 5.66

#Rotatable Bonds: 14

Polar Surface Area: 159.44

Molecular Species: NEUTRAL

HBA: 12

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.10

CX Basic pKa:

CX LogP: 6.40

CX LogD: 6.39

Aromatic Rings: 4

Heavy Atoms: 53

QED Weighted: 0.14

Np Likeness Score: 0.86

References

1. Huh J, Song JH, Kim SR, Cho HM, Ko HJ, Yang H, Sung SH..  (2019)  Lignan Dimers from Forsythia viridissima Roots and Their Antiviral Effects.,  82  (2): [PMID:30676026] [10.1021/acs.jnatprod.8b00590]

Source

Source(1):

• Scientific Literature