Wallichin D

ID: ALA5171650

Chembl Id: CHEMBL5171650

PubChem CID: 168270051

Max Phase: Preclinical

Molecular Formula: C42H56O10

Molecular Weight: 720.90

Names and Identifiers

Canonical SMILES:  C=C1CC[C@H]2[C@@](C)(CCC[C@]2(C)C(=O)O)[C@@H]1C/C=C(\C)[C@H]1CCc2c(O)c(CC3C(=O)C(C(C)=O)=C(O)C(C)(C)C3O)c(O)c(C(=O)CCC)c2O1

Standard InChI:  InChI=1S/C42H56O10/c1-9-11-28(44)32-34(46)25(20-26-35(47)31(23(4)43)38(49)40(5,6)37(26)48)33(45)24-14-16-29(52-36(24)32)22(3)12-15-27-21(2)13-17-30-41(27,7)18-10-19-42(30,8)39(50)51/h12,26-27,29-30,37,45-46,48-49H,2,9-11,13-20H2,1,3-8H3,(H,50,51)/b22-12+/t26?,27-,29-,30+,37?,41+,42+/m1/s1

Standard InChI Key:  PUHUUEYLYYLTGI-ZNALYMAFSA-N

Alternative Forms

1. Parent:

   

   ALA5171650

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 720.90

Molecular Weight (Monoisotopic): 720.3873

AlogP: 7.50

#Rotatable Bonds: 10

Polar Surface Area: 178.66

Molecular Species: ACID

HBA: 9

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.47

CX Basic pKa: ┄

CX LogP: 7.92

CX LogD: 1.79

Aromatic Rings: 1

Heavy Atoms: 52

QED Weighted: 0.09

Np Likeness Score: 2.22

References

1. Hou B, Zhang YM, Liao HY, Fu LF, Li DD, Zhao X, Qi JX, Yang W, Xiao GF, Yang L, Zuo ZY, Wang L, Zhang XL, Bai F, Yang L, Gao GF, Song H, Hu JM, Shang WJ, Zhou J..  (2022)  Target-Based Virtual Screening and LC/MS-Guided Isolation Procedure for Identifying Phloroglucinol-Terpenoid Inhibitors of SARS-CoV-2.,  85  (2.0): [PMID:35084181] [10.1021/acs.jnatprod.1c00805]

Source

Source(1):

• Scientific Literature