Cycloasperphenin B

ID: ALA4862906

Chembl Id: CHEMBL4862906

PubChem CID: 164624003

Max Phase: Preclinical

Molecular Formula: C42H59N5O10

Molecular Weight: 793.96

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C1=C(c2c(O)cccc2O)c2c(O)cc(C)cc2C1=O

Standard InChI:  InChI=1S/C42H59N5O10/c1-5-6-7-8-9-10-11-13-25(48)21-35(54)45-29(22-34(44)53)42(57)46-27(16-17-33(43)52)41(56)47-28(18-23(2)3)37-39(38-30(49)14-12-15-31(38)50)36-26(40(37)55)19-24(4)20-32(36)51/h12,14-15,19-20,23,25,27-29,48-51H,5-11,13,16-18,21-22H2,1-4H3,(H2,43,52)(H2,44,53)(H,45,54)(H,46,57)(H,47,56)/t25-,27+,28+,29+/m1/s1

Standard InChI Key:  HSOQKRCFESDSQG-ZIZDPRJYSA-N

Alternative Forms

1. Parent:

   

   ALA4862906

   ---

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

Calculated Properties

Molecular Weight: 793.96

Molecular Weight (Monoisotopic): 793.4262

AlogP: 3.64

#Rotatable Bonds: 24

Polar Surface Area: 271.47

Molecular Species: NEUTRAL

HBA: 10

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.18

CX Basic pKa: ┄

CX LogP: 3.24

CX LogD: 3.17

Aromatic Rings: 2

Heavy Atoms: 57

QED Weighted: 0.07

Np Likeness Score: 0.52

References

1. Byun WS, Bae ES, Park SC, Kim WK, Shin J, Lee SK..  (2021)  Antitumor Activity of Asperphenin B by Induction of Apoptosis and Regulation of Glyceraldehyde-3-phosphate Dehydrogenase in Human Colorectal Cancer Cells.,  84  (3.0): [PMID:33398999] [10.1021/acs.jnatprod.0c01155]

Source

Source(1):

• Scientific Literature