ID: ALA4464292

Max Phase: Preclinical

Molecular Formula: C42H46O12

Molecular Weight: 742.82

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(Oc3cc(C[C@H]4C(=O)OC[C@@H]4Cc4ccc(OC)c(OC)c4)cc(OC)c3O)c(OC)c2)cc1OC

Standard InChI:  InChI=1S/C42H46O12/c1-46-32-10-7-24(17-35(32)48-3)13-28-22-52-41(44)30(28)15-26-9-12-34(37(19-26)50-5)54-39-21-27(20-38(51-6)40(39)43)16-31-29(23-53-42(31)45)14-25-8-11-33(47-2)36(18-25)49-4/h7-12,17-21,28-31,43H,13-16,22-23H2,1-6H3/t28-,29-,30+,31+/m0/s1

Standard InChI Key:  XOLNWRRGOUKZMJ-SYQUUIDJSA-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: 742.82

Molecular Weight (Monoisotopic): 742.2989

AlogP: 6.38

#Rotatable Bonds: 16

Polar Surface Area: 137.44

Molecular Species: NEUTRAL

HBA: 12

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.00

CX Basic pKa:

CX LogP: 6.71

CX LogD: 6.70

Aromatic Rings: 4

Heavy Atoms: 54

QED Weighted: 0.13

Np Likeness Score: 0.72

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