Scapanacin D; 15-ethyoxy-cleroda-1,3,5(19)-trien-16,15-olide

ID: ALA4246908

Chembl Id: CHEMBL4246908

PubChem CID: 145983343

Max Phase: Preclinical

Molecular Formula: C22H30O5

Molecular Weight: 374.48

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  C=C1CC[C@H](C)[C@@](C)(CCC2=CC(OCC)OC2=O)C/C=C\C=C/1C(=O)O

Standard InChI:  InChI=1S/C22H30O5/c1-5-26-19-14-17(21(25)27-19)11-13-22(4)12-7-6-8-18(20(23)24)15(2)9-10-16(22)3/h6-8,14,16,19H,2,5,9-13H2,1,3-4H3,(H,23,24)/b7-6-,18-8+/t16-,19?,22+/m0/s1

Standard InChI Key:  OLKLUVCTWAEGQD-YVWHIFIASA-N

Alternative Forms

  1. Parent:

    ALA4246908

    ---

Associated Targets(Human)

MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PC-3 (62116 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Cacna1c Voltage-gated L-type calcium channel (1164 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Cacna1c L-type calcium channel (8 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Artery (32 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 374.48Molecular Weight (Monoisotopic): 374.2093AlogP: 4.56#Rotatable Bonds: 6
Polar Surface Area: 72.83Molecular Species: ACIDHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 4.63CX Basic pKa: CX LogP: 5.07CX LogD: 2.38
Aromatic Rings: Heavy Atoms: 27QED Weighted: 0.69Np Likeness Score: 2.22

References

1. Qiao Y, Zheng H, Li L, Zhang J, Li Y, Li S, Zhu R, Zhou J, Zhao S, Jiang Y, Lou H..  (2018)  Terpenoids with vasorelaxant effects from the Chinese liverwort Scapania carinthiaca.,  26  (14): [PMID:30049584] [10.1016/j.bmc.2018.07.035]

Source