Spicatoside A

ID: ALA4550689

Chembl Id: CHEMBL4550689

Cas Number: 128397-47-7

PubChem CID: 21630001

Max Phase: Preclinical

Molecular Formula: C44H70O17

Molecular Weight: 871.03

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6O[C@H](C)[C@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C

Standard InChI:  InChI=1S/C44H70O17/c1-18-8-11-44(55-16-18)19(2)30-27(61-44)14-25-23-7-6-21-12-22(46)13-29(43(21,5)24(23)9-10-42(25,30)4)58-41-38(60-40-36(53)34(51)33(50)28(15-45)57-40)37(31(48)20(3)56-41)59-39-35(52)32(49)26(47)17-54-39/h6,18-20,22-41,45-53H,7-17H2,1-5H3/t18-,19-,20+,22+,23+,24-,25-,26+,27-,28+,29+,30-,31-,32-,33+,34-,35+,36+,37-,38+,39-,40-,41-,42-,43-,44+/m0/s1

Standard InChI Key:  XTGHTMMHUVFPBQ-DXADMYJTSA-N

Alternative Forms

  1. Parent:

    ALA4550689

    Spicatoside A

Associated Targets(Human)

HCT-116 (91556 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MAPK8 Tchem c-Jun N-terminal kinase, JNK (688 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MAPK13 Tchem MAP kinase p38 (1586 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MAPK3 Tchem Mitogen-activated protein kinase; ERK1/ERK2 (651 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MRC5 (9203 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SK-HEP1 (1155 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SNU-638 (372 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDA-MB-231 (73002 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Mus musculus (284745 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: 871.03Molecular Weight (Monoisotopic): 870.4613AlogP: -0.18#Rotatable Bonds: 7
Polar Surface Area: 255.91Molecular Species: NEUTRALHBA: 17HBD: 9
#RO5 Violations: 3HBA (Lipinski): 17HBD (Lipinski): 9#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.90CX Basic pKa: CX LogP: -0.01CX LogD: -0.01
Aromatic Rings: 0Heavy Atoms: 61QED Weighted: 0.15Np Likeness Score: 2.67

References

1. Kim WK, Pyee Y, Chung HJ, Park HJ, Hong JY, Son KH, Lee SK..  (2016)  Antitumor Activity of Spicatoside A by Modulation of Autophagy and Apoptosis in Human Colorectal Cancer Cells.,  79  (4): [PMID:27064730] [10.1021/acs.jnatprod.6b00006]

Source