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Goniolanceolatin B

ID: ALA4459643

Chembl Id: CHEMBL4459643

PubChem CID: 155527499

Max Phase: Preclinical

Molecular Formula: C26H26O7

Molecular Weight: 450.49

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C1C=CC[C@@H]([C@H](O)[C@H](O[C@@H](c2ccccc2)[C@@H](O)[C@@H]2CC=CC(=O)O2)c2ccccc2)O1

Standard InChI:  InChI=1S/C26H26O7/c27-21-15-7-13-19(31-21)23(29)25(17-9-3-1-4-10-17)33-26(18-11-5-2-6-12-18)24(30)20-14-8-16-22(28)32-20/h1-12,15-16,19-20,23-26,29-30H,13-14H2/t19-,20-,23-,24-,25-,26+/m0/s1

Standard InChI Key:  FFAHIROHRBNAFE-IHZPVSPSSA-N

Alternative Forms

  1. Parent:

    ALA4459643

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Associated Targets(Human)

A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Calu-1 (518 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NCI-H1299 (3248 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NCI-H23 (49055 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MRC5 (9203 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HCC 2998 (41480 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Caco-2 (12174 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SW48 (312 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HCT-116 (91556 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CCD-841CoN (99 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

Calculated Properties

Molecular Weight: 450.49Molecular Weight (Monoisotopic): 450.1679AlogP: 2.95#Rotatable Bonds: 8
Polar Surface Area: 102.29Molecular Species: NEUTRALHBA: 7HBD: 2
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 12.77CX Basic pKa: CX LogP: 3.86CX LogD: 3.86
Aromatic Rings: 2Heavy Atoms: 33QED Weighted: 0.60Np Likeness Score: 1.25

References

1. Bihud NV, Rasol NE, Imran S, Awang K, Ahmad FB, Mai CW, Leong CO, Cordell GA, Ismail NH..  (2019)  Goniolanceolatins A-H, Cytotoxic Bis-styryllactones from Goniothalamus lanceolatus.,  82  (9): [PMID:31433181] [10.1021/acs.jnatprod.8b01067]

Source