gerontoxanthone G

ID: ALA479107

PubChem CID: 14412268

Max Phase: Preclinical

Molecular Formula: C23H24O6

Molecular Weight: 396.44

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)=CCc1cc2c(=O)c3c(O)c4c(cc3oc2c(O)c1O)OC(C)C4(C)C

Standard InChI: InChI=1S/C23H24O6/c1-10(2)6-7-12-8-13-19(25)16-14(29-22(13)21(27)18(12)24)9-15-17(20(16)26)23(4,5)11(3)28-15/h6,8-9,11,24,26-27H,7H2,1-5H3

Standard InChI Key: IBAHQFUORXONGI-UHFFFAOYSA-N

Molfile:

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -2.6794  -24.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812  -22.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659  -23.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9670  -23.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541  -24.2794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517  -22.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342  -23.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359  -23.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764  -24.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757  -22.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517  -21.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1738  -21.8040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8930  -23.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8872  -23.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6711  -24.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615  -23.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805  -22.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865  -23.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943  -23.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3901  -23.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0968  -22.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8120  -23.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1050  -24.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6778  -25.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2625  -22.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917  -22.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5233  -22.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2424  -23.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5169  -21.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
  3  6  1  0
  4  5  1  0
  5  8  1  0
  7  6  1  0
  2 20  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
  3  4  1  0
 16 18  1  0
 19 20  2  0
  7  8  2  0
 19  1  1  0
  8  9  1  0
  9 14  2  0
  1  4  2  0
 19 23  1  0
 20 21  1  0
 21 22  1  0
 13 10  2  0
  1 24  1  0
 10  7  1  0
 17 25  1  0
 17 26  1  0
  6 11  2  0
 22 27  2  0
  3  2  2  0
 27 28  1  0
 10 12  1  0
 27 29  1  0
M  END

Associated Targets(non-human)

ATP-dependent molecular chaperone HSP82 (2186 Activities)

Explore this target

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

INS1 (2867 Activities)

Explore this target

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

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

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

Calculated Properties

Molecular Weight: 396.44	Molecular Weight (Monoisotopic): 396.1573	AlogP: 4.63	#Rotatable Bonds: 2
Polar Surface Area: 100.13	Molecular Species: NEUTRAL	HBA: 6	HBD: 3
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 7.38	CX Basic pKa: ┄	CX LogP: 5.47	CX LogD: 5.15
Aromatic Rings: 3	Heavy Atoms: 29	QED Weighted: 0.33	Np Likeness Score: 2.48

gerontoxanthone G

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source

1. Hou A, Fukai T, Shimazaki M, Sakagami H, Sun H, Nomura T.. (2001) Benzophenones and xanthones with isoprenoid groups from Cudrania cochinchinensis., 64 (1): [PMID:11170668] [10.1021/np000406p]
2. PubChem BioAssay data set,