Chrysophanic acid
IUPAC NAme: -
CAS Number: 481-74-3
Class: -
Plants contain this compound
4 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 35 |
ชุมเห็ดเทศ |
- |
Cassia alata (L.) Roxb. |
Fabaceae |
| 35 |
ชุมเห็ดเทศ |
- |
Cassia alata (L.) Roxb. |
Leguminosae-Caesalpinioideae |
| 36 |
ชุมเห็ดไทย |
- |
Senna tora (L.) Roxb. |
Fabaceae |
| 36 |
ชุมเห็ดไทย |
- |
Senna tora (L.) Roxb. |
Fabaceae |
| 74 |
โกฐหัวบัว |
- |
Ligusticum chuanxiong |
Apiaceae |
| 74 |
โกฐหัวบัว |
- |
Ligusticum chuanxiong |
Umbelliferae |
2D Structure
Compound Properties
Smile
CC1=CC(O)=C2C(=O)C3=C(C=CC=C3O)C(=O)C2=C1
Physicochemical Properties
| Formula |
C15H10O4 |
| Molecular wieght(g/mol) |
254.24 |
| Num. of Heavy atoms |
19 |
| Num. of Aromatic Heavy atoms |
12 |
| Fraction Csp3 |
0.07 |
| Num. of Rotatable bonds |
0 |
| Num. of H-bond acceptors |
4 |
| Num. of H-bonds donors |
2 |
| Molar Refractivity |
68.76 |
| TPSA (square Angstrom) |
74.60 |
Lipophilicity
| iLOGP |
2.22 |
| XLOGP3 |
3.53 |
| WLOGP |
2.18 |
| MLOGP |
0.92 |
| Silicos-IT LOGP |
3.04 |
| Consensus LOGP |
2.38 |
Water Solubility
| ESOL |
|
| LogS |
-4.11 |
Solubility(mg/ml) |
1.98E-02 |
Solubility(mol/l) |
7.81E-05 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-4.78 |
Solubility(mg/ml) |
4.21E-03 |
Solubility(mol/l) |
1.66E-05 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-4.49 |
Solubility(mg/ml) |
8.32E-03 |
Solubility(mol/l) |
3.27E-05 |
Class |
Moderately soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
Yes |
| Log Kp (skin permeation) (cm/s) |
-5.34 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
0 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
1 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
2.47 |
