Demissidine
precursor
Showing entry for Demissidine
Identification
- PhytoHub ID
- PHUB000848
- Name
- Demissidine
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 399.663
- Monoisotopic Mass
- 399.350115073
- Chemical Formula
- C27H45NO
- IUPAC Name
- (1S,2R,5S,7S,10S,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracosan-7-ol
- InChI Key
- JALVTHFTYRPDMB-HRRTYWNUSA-N
- InChI Identifier
InChI=1S/C27H45NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1
- SMILES
C[C@@H]1[C@H]2CC[C@H](C)CN2[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12
- Structure
Structure for Demissidine
Calculated Properties
- Solubility (ALOGPS)
- 2.21e-04 g/l
- LogS (ALOGPS)
- -6.26
- LogP (ALOGPS)
- 5.02
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 0
- Polar Surface Area
- 23.47
- Refractivity
- 120.00739999999998
- Polarizability
- 50.32449176778677
- Formal Charge
- 0
- Physiological Charge
- 1
- pKa (strongest basic)
- 12.437052139202105
- pKa (strongest acidic)
- 18.296396321121705
- Number of Rings
- 6
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Alkaloids
- Sub-class
- Steroid alkaloids
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Steroids and steroid derivatives
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Steroidal alkaloids
- Direct Parent Name
- Solanidines and derivatives
- Alternative Parent Names
- ["3-beta-hydroxysteroids", "Alkaloids and derivatives", "Azacyclic compounds", "Azasteroids and derivatives", "Cyclic alcohols and derivatives", "Hydrocarbon derivatives", "Indolizidines", "N-alkylpyrrolidines", "Organopnictogen compounds", "Piperidines", "Secondary alcohols", "Trialkylamines"]
- External Descriptor Annotations
- ["Solanidines and alkaloid derivatives"]
- Substituent Names
- ["3-beta-hydroxysteroid", "3-hydroxysteroid", "Alcohol", "Aliphatic heteropolycyclic compound", "Alkaloid or derivatives", "Amine", "Azacycle", "Azasteroid", "Cyclic alcohol", "Hydrocarbon derivative", "Hydroxysteroid", "Indolizidine", "N-alkylpyrrolidine", "Organic nitrogen compound", "Organic oxygen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Piperidine", "Pyrrolidine", "Secondary alcohol", "Solanidane skeleton", "Tertiary aliphatic amine", "Tertiary amine"]
Spectra from Phytohub
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available