Hydroxyesculeogenin B
Showing entry for Hydroxyesculeogenin B
Identification
- PhytoHub ID
- PHUB002363
- Name
- Hydroxyesculeogenin B
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 463.659
- Monoisotopic Mass
- 463.329773553
- Chemical Formula
- C27H45NO5
- IUPAC Name
- (5S,7S,10R,14S,16S,20S)-10,20-bis(hydroxymethyl)-14,16-dimethyl-23-oxa-18-azahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,24}.0^{17,22}]pentacosane-7,22-diol
- InChI Key
- NISCSSVINATNQS-PIUBENDCSA-N
- InChI Identifier
InChI=1S/C27H45NO5/c1-15-23-22(33-27(32)11-16(13-29)12-28-24(15)27)10-21-19-4-3-17-9-18(31)5-8-26(17,14-30)20(19)6-7-25(21,23)2/h15-24,28-32H,3-14H2,1-2H3/t15-,16-,17-,18-,19?,20?,21?,22?,23?,24?,25-,26+,27?/m0/s1
- SMILES
[H][C@@]12CCC3C4CC5OC6(O)C[C@H](CO)CNC6([H])[C@@H](C)C5[C@@]4(C)CCC3[C@@]1(CO)CC[C@H](O)C2
- Structure
Structure for Hydroxyesculeogenin B
Calculated Properties
- Solubility (ALOGPS)
- 1.95e-02 g/l
- LogS (ALOGPS)
- -4.38
- LogP (ALOGPS)
- 1.58
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 2
- Polar Surface Area
- 102.18
- Refractivity
- 126.0077
- Polarizability
- 53.90243004892239
- Formal Charge
- 0
- Physiological Charge
- 1
- pKa (strongest basic)
- 9.038799387397212
- pKa (strongest acidic)
- 11.510078933225062
- Number of Rings
- 6
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- Terpenoid metabolites
- Class
- Triterpenoid metabolites
- Sub-class
- Miscelleanous triterpenoid metabolites
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Esculeogenin B | Terpenoids | Triterpenoids | Miscellaneous triterpenoids | Show Food Phytochemical |
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Esculeogenin B | Tomato | Vegetables, Fruit vegetables | 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Esculeogenin B | Hydroxyesculeogenin B | human | urine | host metabolism | Not Available | Not Available | Not Available | C27H45NO5 | 463.329773553 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|