ID: ALA5269476

Max Phase: Preclinical

Molecular Formula: C40H36O12

Molecular Weight: 708.72

Representations

Canonical SMILES:  CC(C)=CCC12Oc3cc(O)c(C4C=C(C)CC(c5ccc(O)cc5O)C4C(=O)c4ccc(O)cc4O)c(O)c3C(=O)C1(O)Oc1cc(O)ccc12

Standard InChI:  InChI=1S/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-31(27)52-40(39,50)38(49)35-32(51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3

Standard InChI Key:  XETHJOZXBVWLLM-UHFFFAOYSA-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: 708.72

Molecular Weight (Monoisotopic): 708.2207

AlogP: 6.25

#Rotatable Bonds: 6

Polar Surface Area: 214.44

Molecular Species: NEUTRAL

HBA: 12

HBD: 8

#RO5 Violations: 4

HBA (Lipinski): 12

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 7.26

CX Basic pKa:

CX LogP: 7.85

CX LogD: 7.39

Aromatic Rings: 4

Heavy Atoms: 52

QED Weighted: 0.08

Np Likeness Score: 2.24

References

1. Langeder J, Döring K, Schmietendorf H, Grienke U, Schmidtke M, Rollinger JM..  (2023)  ¹H NMR-Based Biochemometric Analysis of Morus alba Extracts toward a Multipotent Herbal Anti-Infective.,  86  (1.0): [PMID:36543521] [10.1021/acs.jnatprod.2c00481]

2. Wasilewicz A, Kirchweger B, Bojkova D, Abi Saad MJ, Langeder J, Bütikofer M, Adelsberger S, Grienke U, Cinatl J, Petermann O, Scapozza L, Orts J, Kirchmair J, Rabenau HF, Rollinger JM..  (2023)  Identification of Natural Products Inhibiting SARS-CoV-2 by Targeting Viral Proteases: A Combined in Silico and in Vitro Approach.,  86  (2.0): [PMID:36651644] [10.1021/acs.jnatprod.2c00843]

Source

Source(1):

• Scientific Literature