Protopanaxatriol
precursor
Showing entry for Protopanaxatriol
Identification
- PhytoHub ID
- PHUB000956
- Name
- Protopanaxatriol
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- 1453-93-6
- Average Mass
- 476.742
- Monoisotopic Mass
- 476.386560154
- Chemical Formula
- C30H52O4
- IUPAC Name
- (3aR,3bR,5S,7S,9aR,11R)-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-5,7,11-triol
- InChI Key
- SHCBCKBYTHZQGZ-SUQVNWBZSA-N
- InChI Identifier
InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19?,20-,21+,22?,23+,24?,25?,27-,28-,29-,30-/m1/s1
- SMILES
CC(C)=CCCC(C)(O)C1CC[C@]2(C)C1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O)C[C@@]21C
- Structure
Structure for Protopanaxatriol
Calculated Properties
- Solubility (ALOGPS)
- 1.57e-02 g/l
- LogS (ALOGPS)
- -4.48
- LogP (ALOGPS)
- 4.21
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 4
- Polar Surface Area
- 80.92
- Refractivity
- 138.8284
- Polarizability
- 57.43343976177238
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.838900955638488
- pKa (strongest acidic)
- 14.207891487177147
- 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 Food Phytochemical
- Family
- Terpenoids
- Class
- Triterpenoids
- Sub-class
- Saponins
Taxonomy as Metabolite
- Metabolite Family
- Terpenoid metabolites
- Metabolite Class
- Triterpenoid metabolites
- Metabolite Sub-class
- Saponins (parent, host and microbial metabolites)
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Ginsenoside Re | Terpenoids | Triterpenoids | Saponins | Show Food Phytochemical |
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Ginseng | Herbs and Spices | Publications | Show |
Food Sources of its Food Phytochemical(s)
No food source information available of its precursor(s)
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Ginsenoside Re | Protopanaxatriol | human rat | feces, plasma, urine | Not Available | Not Available | Not Available | Not Available | C30H52O4 | 476.386560154 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|