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

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 Online Resources

Record IDSourceDescriptionView
FIO00042MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra

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

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