Isoorientin
IUPAC NAme: -
CAS Number: 4261-42-1
Class: -
Plants contain this compound
2 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 54 |
นมวัว |
- |
Scleropyrum pentandrum (Dennst.) Mabb. |
Santalaceae |
| 86 |
พญาปล้องทอง |
- |
Clinacanthus nutans (Burm.f) Lindau. |
Acanthaceae |
2D Structure
Compound Properties
Smile
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O
Physicochemical Properties
| Formula |
C21H20O11 |
| Molecular wieght(g/mol) |
448.38 |
| Num. of Heavy atoms |
32 |
| Num. of Aromatic Heavy atoms |
16 |
| Fraction Csp3 |
0.29 |
| Num. of Rotatable bonds |
3 |
| Num. of H-bond acceptors |
11 |
| Num. of H-bonds donors |
8 |
| Molar Refractivity |
108.63 |
| TPSA (square Angstrom) |
201.28 |
Lipophilicity
| iLOGP |
1.60 |
| XLOGP3 |
-0.15 |
| WLOGP |
-0.53 |
| MLOGP |
-2.51 |
| Silicos-IT LOGP |
-0.14 |
| Consensus LOGP |
-0.34 |
Water Solubility
| ESOL |
|
| LogS |
-2.70 |
Solubility(mg/ml) |
9.00E-01 |
Solubility(mol/l) |
2.01E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-3.62 |
Solubility(mg/ml) |
1.07E-01 |
Solubility(mol/l) |
2.39E-04 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-1.79 |
Solubility(mg/ml) |
7.32E+00 |
Solubility(mol/l) |
1.63E-02 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-9.14 |
Druglikeness
| Lipinski Num. violations |
2 |
| Ghose Num. violations |
1 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
3 |
| Bioavailability Score |
0.17 |
Medicinal Chemistry
| PAINS Num. of alerts |
1 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
5.04 |
