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Compounds
ALA506697

3-acetyl-2-desacetyl-22-epi-hippurin-1

ID: ALA506697

Chembl Id: CHEMBL506697

PubChem CID: 20833540

Max Phase: Preclinical

Molecular Formula: C30H48O7

Molecular Weight: 520.71

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H]([C@@H](O)C[C@@]4(C)[C@H]3C[C@@H]3O[C@]5(C[C@H](C)C(C)(C)O5)[C@](C)(O)[C@@H]34)[C@@]2(C)C[C@H]1O

Standard InChI: InChI=1S/C30H48O7/c1-15-12-30(37-26(15,3)4)29(7,34)25-23(36-30)11-19-18-9-8-17-10-22(35-16(2)31)20(32)13-27(17,5)24(18)21(33)14-28(19,25)6/h15,17-25,32-34H,8-14H2,1-7H3/t15-,17-,18-,19-,20+,21-,22-,23-,24+,25-,27-,28-,29+,30-/m0/s1

Standard InChI Key: CLRGSPLGNCTOOL-AYFPVZIASA-N

Alternative Forms

Parent:

ALA506697
[(1S,2S,3'S,4S,6S,7R,8R,9S,11S,12S,13S,15R,16S,18S)-7,11,15-trihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-16-yl] acetate

Associated Targets(Human)

HepG2 (196354 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MCF7 (126967 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MDA-MB-231 (73002 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Eif4a1 Eukaryotic initiation factor 4A-I (29 Activities)

Discover Target: Eif4a1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: Yes	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: 520.71	Molecular Weight (Monoisotopic): 520.3400	AlogP: 3.81	#Rotatable Bonds: 1
Polar Surface Area: 105.45	Molecular Species: NEUTRAL	HBA: 7	HBD: 3
#RO5 Violations: 1	HBA (Lipinski): 7	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 12.83	CX Basic pKa: ┄	CX LogP: 2.64	CX LogD: 2.64
Aromatic Rings: ┄	Heavy Atoms: 37	QED Weighted: 0.45	Np Likeness Score: 3.02

References

1. Chao CH, Huang LF, Yang YL, Su JH, Wang GH, Chiang MY, Wu YC, Dai CF, Sheu JH.. (2005) Polyoxygenated steroids from the gorgonian Isis hippuris., 68 (6): [PMID:15974612] [10.1021/np050033y]
2. Bordeleau ME, Mori A, Oberer M, Lindqvist L, Chard LS, Higa T, Belsham GJ, Wagner G, Tanaka J, Pelletier J.. (2006) Functional characterization of IRESes by an inhibitor of the RNA helicase eIF4A., 2 (4): [PMID:16532013] [10.1038/nchembio776]

Source

Source(1):

Scientific Literature