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Compounds
ALA518402

3beta-acetoxy-8beta-isobutyryloxyreynosin

ID: ALA518402

PubChem CID: 9977821

Max Phase: Preclinical

Molecular Formula: C21H28O7

Molecular Weight: 392.45

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)C(C)C)C[C@@]1(C)[C@H](O)C[C@H](OC(C)=O)C(=C)[C@H]21

Standard InChI: InChI=1S/C21H28O7/c1-9(2)19(24)27-14-8-21(6)15(23)7-13(26-12(5)22)10(3)17(21)18-16(14)11(4)20(25)28-18/h9,13-18,23H,3-4,7-8H2,1-2,5-6H3/t13-,14+,15+,16+,17+,18-,21-/m0/s1

Standard InChI Key: ZUUNDLVXTQYYJK-FBGIEJIUSA-N

Molfile:

     RDKit          2D

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  5 15  1  0
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  6  8  1  1
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 22  7  1  0
  3 31  2  0
M  END

Alternative Forms

Parent:

ALA518402
[(3aR,4R,5aR,6R,8S,9aS,9bR)-8-acetyloxy-6-hydroxy-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate

Associated Targets(Human)

Col2 (437 Activities)

Explore this target

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

HL-60 (67320 Activities)

Explore this target

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: 392.45	Molecular Weight (Monoisotopic): 392.1835	AlogP: 1.93	#Rotatable Bonds: 3
Polar Surface Area: 99.13	Molecular Species: NEUTRAL	HBA: 7	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 1.68	CX LogD: 1.68
Aromatic Rings: ┄	Heavy Atoms: 28	QED Weighted: 0.34	Np Likeness Score: 3.26

References

1. Gu JQ, Gills JJ, Park EJ, Mata-Greenwood E, Hawthorne ME, Axelrod F, Chavez PI, Fong HH, Mehta RG, Pezzuto JM, Kinghorn AD.. (2002) Sesquiterpenoids from Tithonia diversifolia with potential cancer chemopreventive activity., 65 (4): [PMID:11975495] [10.1021/np010545m]

Source

Source(1):

Scientific Literature

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