Acetyl isogambogic acid

ID: ALA4559161

PubChem CID: 12113767

Max Phase: Preclinical

Molecular Formula: C40H46O9

Molecular Weight: 670.80

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(=O)Oc1c2c(c(CC=C(C)C)c3c1C(=O)C1=C[C@@H]4C[C@H]5C(C)(C)O[C@@](C/C=C(/C)C(=O)O)(C4=O)[C@@]15O3)O[C@](C)(CCC=C(C)C)C=C2

Standard InChI: InChI=1S/C40H46O9/c1-21(2)11-10-16-38(9)17-15-27-32(47-38)26(13-12-22(3)4)34-30(33(27)46-24(6)41)31(42)28-19-25-20-29-37(7,8)49-39(35(25)43,40(28,29)48-34)18-14-23(5)36(44)45/h11-12,14-15,17,19,25,29H,10,13,16,18,20H2,1-9H3,(H,44,45)/b23-14-/t25-,29+,38-,39+,40-/m1/s1

Standard InChI Key: REDMIYQFNIRTDF-SXFSWKLASA-N

Molfile:

 
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M  END

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

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 670.80	Molecular Weight (Monoisotopic): 670.3142	AlogP: 7.46	#Rotatable Bonds: 9
Polar Surface Area: 125.43	Molecular Species: ACID	HBA: 8	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 9	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.53	CX Basic pKa: ┄	CX LogP: 7.04	CX LogD: 3.68
Aromatic Rings: 1	Heavy Atoms: 49	QED Weighted: 0.12	Np Likeness Score: 3.35

References

1. Stevens M, Abdeen S, Salim N, Ray AM, Washburn A, Chitre S, Sivinski J, Park Y, Hoang QQ, Chapman E, Johnson SM.. (2019) HSP60/10 chaperonin systems are inhibited by a variety of approved drugs, natural products, and known bioactive molecules., 29 (9): [PMID:30852084] [10.1016/j.bmcl.2019.02.028]

Acetyl isogambogic acid

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source