Lupeol
IUPAC NAme: -
CAS Number: 545-47-1
Class: -
Plants contain this compound
8 plants
| HerbID | Thai name | Common name | Scientific name | Family |
|---|---|---|---|---|
| 28 | ขี้เหล็ก | - | Senna siamea (Lam.) H.S.Irwin & Barneby | Caesalpiniaceae |
| 28 | ขี้เหล็ก | - | Senna siamea (Lam.) H.S.Irwin & Barneby | Fabaceae |
| 32 | จามจุรี | - | Samanea saman (Jacq.) Merr. | Leguminosae-Mimosoideae |
| 32 | จามจุรี | - | Samanea saman (Jacq.) Merr. | Fabaceae |
| 33 | ชะเอมป่า | - | Albizia myriophylla Benth. | Fabaceae |
| 39 | ตะโกนา | - | Diospyros rhodocalyx Kurz | Ebenaceae |
| 43 | ตะคร้อ | - | Schleichera oleosa (Lour.) Merr. | Sapindaceae |
| 48 | ตีนเป็ดฝรั่ง | - | Crescentia alata HBK | Bignoniaceae |
| 75 | ส้มป่อย | - | Acacia concinna (Willd.) DC. | Leguminosae-Mimosoideae |
| 75 | ส้มป่อย | - | Acacia concinna (Willd.) DC. | Fabaceae |
| 86 | พญาปล้องทอง | - | Clinacanthus nutans (Burm.f) Lindau. | Acanthaceae |
3D Structure
2D Structure
Compound Properties
Smile
[H][C@]12[C@@H](CC[C@]1(C)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=CPhysicochemical Properties
| Formula | C30H50O |
| Molecular wieght(g/mol) | 426.72 |
| Num. of Heavy atoms | 31 |
| Num. of Aromatic Heavy atoms | 0 |
| Fraction Csp3 | 0.93 |
| Num. of Rotatable bonds | 1 |
| Num. of H-bond acceptors | 1 |
| Num. of H-bonds donors | 1 |
| Molar Refractivity | 135.14 |
| TPSA (square Angstrom) | 20.23 |
Lipophilicity
| iLOGP | 4.76 |
| XLOGP3 | 9.87 |
| WLOGP | 8.02 |
| MLOGP | 6.92 |
| Silicos-IT LOGP | 6.82 |
| Consensus LOGP | 7.28 |
Water Solubility
| ESOL | |||||||
|---|---|---|---|---|---|---|---|
| LogS | -8.64 | Solubility(mg/ml) | 9.83E-07 | Solubility(mol/l) | 2.30E-09 | Class | Poorly soluble |
| Ali | |||||||
| LogS | -10.22 | Solubility(mg/ml) | 2.58E-08 | Solubility(mol/l) | 6.05E-11 | Class | Insoluble |
| Silicos-IT | |||||||
| LogS | -6.74 | Solubility(mg/ml) | 7.69E-05 | Solubility(mol/l) | 1.80E-07 | Class | Poorly 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) | -1.90 |
Druglikeness
| Lipinski Num. violations | 1 |
| Ghose Num. violations | 3 |
| Veber Num. violations | 0 |
| Egan Num. violations | 1 |
| Muegge Num. violations | 2 |
| Bioavailability Score | 0.55 |
Medicinal Chemistry
| PAINS Num. of alerts | 0 |
| Brenk Num. of alerts | 1 |
| Leadlikeness Num. of violations | 2 |
| Synthetic Accessibility | 5.49 |
Reference
| JID | Reference |
|---|