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(1R,2R,3aR,5R,10R,11S,13R,13aS,E)-10-(benzoyloxy)-2,5,8,8-tetramethyl-12-methylene-4,9-dioxo-2,3,3a,4,5,8,9,10,11,12,13,13a-dodecahydro-1H-cyclopenta[12]annulene-1,2,3a,11,13-pentayl pentaacetate

ID: ALA3414612

Chembl Id: CHEMBL3414612

PubChem CID: 102316424

Max Phase: Preclinical

Molecular Formula: C37H44O14

Molecular Weight: 712.75

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C[C@]2(OC(C)=O)C(=O)[C@H](C)/C=C/C(C)(C)C(=O)[C@H](OC(=O)c2ccccc2)[C@H]1OC(C)=O

Standard InChI:  InChI=1S/C37H44O14/c1-19-16-17-35(8,9)32(44)30(49-34(45)26-14-12-11-13-15-26)29(47-22(4)39)20(2)28(46-21(3)38)27-33(48-23(5)40)36(10,50-24(6)41)18-37(27,31(19)43)51-25(7)42/h11-17,19,27-30,33H,2,18H2,1,3-10H3/b17-16+/t19-,27+,28+,29+,30-,33-,36-,37-/m1/s1

Standard InChI Key:  DIRGAGXDBYDWQB-FGSBCFCOSA-N

Associated Targets(Human)

MT4 (17854 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Vero (26788 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Sindbis virus (1599 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Semliki Forest virus (705 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Human immunodeficiency virus 1 (70413 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Human immunodeficiency virus 2 (5592 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

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MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

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Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 712.75Molecular Weight (Monoisotopic): 712.2731AlogP: 3.58#Rotatable Bonds: 7
Polar Surface Area: 191.94Molecular Species: NEUTRALHBA: 14HBD:
#RO5 Violations: 2HBA (Lipinski): 14HBD (Lipinski): #RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: CX LogP: 3.91CX LogD: 3.91
Aromatic Rings: 1Heavy Atoms: 51QED Weighted: 0.23Np Likeness Score: 2.06

References

1. Nothias-Scaglia LF, Retailleau P, Paolini J, Pannecouque C, Neyts J, Dumontet V, Roussi F, Leyssen P, Costa J, Litaudon M..  (2014)  Jatrophane diterpenes as inhibitors of chikungunya virus replication: structure-activity relationship and discovery of a potent lead.,  77  (6): [PMID:24926807] [10.1021/np500271u]

Source