Protopanaxadiol
precursor
Showing entry for Protopanaxadiol
Identification
- PhytoHub ID
- PHUB002101
- Name
- Protopanaxadiol
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 460.743
- Monoisotopic Mass
- 460.391645534
- Chemical Formula
- C30H52O3
- IUPAC Name
- (1S,3aR,3bR,5aR,7S,9aR,9bR,11R,11aR)-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-7,11-diol
- InChI Key
- PYXFVCFISTUSOO-BKYULYPYSA-N
- InChI Identifier
InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24-,25-,27-,28+,29+,30?/m0/s1
- SMILES
[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]21C)C(C)(O)CCC=C(C)C
- Structure
Structure for Protopanaxadiol
Calculated Properties
- Solubility (ALOGPS)
- 3.49e-03 g/l
- LogS (ALOGPS)
- -5.12
- LogP (ALOGPS)
- 5.36
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 4
- Polar Surface Area
- 60.69
- Refractivity
- 137.23590000000002
- Polarizability
- 56.40238803638852
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -0.835121836431343
- pKa (strongest acidic)
- 14.53039578199013
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
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 Rb2 | Terpenoids | Triterpenoids | Saponins | Show Food Phytochemical |
| Ginsenoside Rb1 | 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)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Ginsenoside Rb2 | Ginseng | Herbs and Spices | Publications | Show | |
| Ginsenoside Rb1 | Ginseng | Herbs and Spices | Publications | Show |
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 Rb2 | Protopanaxadiol | human | plasma | gut microbiota metabolite | Not Available | Not Available | Not Available | C30H52O3 | 460.391645534 | Publications | |||
| Ginsenoside Rb1 | Protopanaxadiol | human | plasma | gut microbiota metabolite | Not Available | Not Available | Not Available | C30H52O3 | 460.391645534 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|