Protopanaxatriol
Showing entry for Protopanaxatriol
Identification
- PhytoHub ID
- PHUB000956
- Name
- Protopanaxatriol
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 462.715
- Monoisotopic Mass
- 462.37091009
- Chemical Formula
- C29H50O4
- IUPAC Name
- (3aR,3bR,5S,7S,9aR,11R)-1-[(1S)-1-hydroxy-5-methylhex-4-en-1-yl]-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-5,7,11-triol
- InChI Key
- MENWBNBVEGCKFK-HZAMOTIKSA-N
- InChI Identifier
InChI=1S/C29H50O4/c1-17(2)9-8-10-19(30)18-11-14-28(6)24(18)20(31)15-22-27(5)13-12-23(33)26(3,4)25(27)21(32)16-29(22,28)7/h9,18-25,30-33H,8,10-16H2,1-7H3/t18?,19?,20-,21+,22?,23+,24?,25?,27-,28-,29-/m1/s1
- SMILES
CC(C)=CCC[[email protected]](O)C1CC[[email protected]]2(C)C1[[email protected]](O)CC1[[email protected]@]3(C)CC[[email protected]](O)C(C)(C)C3[[email protected]@H](O)C[[email protected]@]21C
- Structure
Structure for Protopanaxatriol
Calculated Properties
- Solubility (ALOGPS)
- 2.29e-02 g/l
- LogS (ALOGPS)
- -4.31
- LogP (ALOGPS)
- 3.82
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 4
- Polar Surface Area
- 80.92
- Refractivity
- 134.1902
- Polarizability
- 56.26187447081868
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.8309491637883415
- pKa (strongest acidic)
- 14.246766657547276
- Number of Rings
- 4
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 9847853
Taxonomy as Metabolite
- Family
- Terpenoids
- Class
- Triterpenoids
- Sub-class
- Saponins
Taxonomy of its Precursor(s)
| Precursor | Family | Class | Sub-class | |
|---|---|---|---|---|
| Ginsenoside Re | Terpenoids | Triterpenoids | Saponins | Show Precursor |
Spectra from Online Resources
No spectra information available
Food Sources
No food source information available
Food Sources of its Precursor(s)
No food source information available of its precursor(s)
Metabolism
| Precursor | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Ginsenoside Re | Protopanaxatriol | human rat | faeces, plasma, urine | Not Available | Not Available | Not Available | Not Available | C29H50O4 | 462.37091009 | Publications |
Inter-Individual Variations Metabolism
No data on inter-individual variations available