Asperphenin B

ID: ALA4858733

Chembl Id: CHEMBL4858733

PubChem CID: 130458166

Max Phase: Preclinical

Molecular Formula: C42H61N5O11

Molecular Weight: 811.97

Molecule Type: Unknown

Associated Items:

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(=O)c1cc(C)cc(O)c1C(=O)c1c(O)cccc1O)CC(C)C

Standard InChI:  InChI=1S/C42H61N5O11/c1-5-6-7-8-9-10-11-13-27(48)22-37(55)46-30(23-36(44)54)42(58)47-29(16-17-35(43)53)41(57)45-26(18-24(2)3)21-33(51)28-19-25(4)20-34(52)38(28)40(56)39-31(49)14-12-15-32(39)50/h12,14-15,19-20,24,26-27,29-30,48-50,52H,5-11,13,16-18,21-23H2,1-4H3,(H2,43,53)(H2,44,54)(H,45,57)(H,46,55)(H,47,58)/t26-,27+,29-,30-/m0/s1

Standard InChI Key:  FETSGBKTQVYEAV-OEKFVFTMSA-N

Alternative Forms

  1. Parent:

    ALA4858733

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Associated Targets(Human)

RKO (1376 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HCT-116 (91556 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SW480 (6023 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LS174T (446 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CCD-841CoN (99 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CCD-18Co (358 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GAPDH Tchem Glyceraldehyde-3-phosphate dehydrogenase liver (1284 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 811.97Molecular Weight (Monoisotopic): 811.4368AlogP: 3.45#Rotatable Bonds: 27
Polar Surface Area: 288.54Molecular Species: NEUTRALHBA: 11HBD: 9
#RO5 Violations: 3HBA (Lipinski): 16HBD (Lipinski): 11#RO5 Violations (Lipinski): 3
CX Acidic pKa: 6.51CX Basic pKa: CX LogP: 5.13CX LogD: 3.80
Aromatic Rings: 2Heavy Atoms: 58QED Weighted: 0.05Np Likeness Score: 0.49

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