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Compounds
ALA3414613

(2S,3S,3aR,4R,6S,7R,12R,13R,13aR,E)-3-(benzoyloxy)-13,13a-dihydroxy-2,9,9,12-tetramethyl-5-methylene-8-oxo-2,3,3a,4,5,6,7,8,9,12,13,13a-dodecahydro-1H-cyclopenta[12]annulene-4,6,7-triyl triacetate

ID: ALA3414613

Chembl Id: CHEMBL3414613

PubChem CID: 10579666

Max Phase: Preclinical

Molecular Formula: C33H42O11

Molecular Weight: 614.69

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(O)[C@H](O)[C@H](C)/C=C/C(C)(C)C(=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

Standard InChI: InChI=1S/C33H42O11/c1-17-14-15-32(7,8)30(38)28(43-22(6)36)27(42-21(5)35)19(3)26(41-20(4)34)24-25(18(2)16-33(24,40)29(17)37)44-31(39)23-12-10-9-11-13-23/h9-15,17-18,24-29,37,40H,3,16H2,1-2,4-8H3/b15-14+/t17-,18+,24-,25+,26+,27+,28-,29-,33-/m1/s1

Standard InChI Key: IXGXYZXRENQKBA-HWBACWDXSA-N

Alternative Forms

Parent:

ALA3414613
[(1S,2S,3aR,4R,5R,6E,10R,11S,13R,13aR)-10,11,13-triacetyloxy-3a,4-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-9-oxo-2,3,4,5,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate

Associated Targets(Human)

MT4 (17854 Activities)

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Associated Targets(non-human)

Vero (26788 Activities)

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Sindbis virus (1599 Activities)

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Semliki Forest virus (705 Activities)

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Human immunodeficiency virus 1 (70413 Activities)

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Human immunodeficiency virus 2 (5592 Activities)

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Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 614.69	Molecular Weight (Monoisotopic): 614.2727	AlogP: 3.11	#Rotatable Bonds: 5
Polar Surface Area: 162.73	Molecular Species: NEUTRAL	HBA: 11	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 11	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 13.25	CX Basic pKa: ┄	CX LogP: 3.52	CX LogD: 3.52
Aromatic Rings: 1	Heavy Atoms: 44	QED Weighted: 0.28	Np Likeness Score: 1.94

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

Source(1):

Scientific Literature