precursor

Showing entry for Nuatigenin

Identification

PhytoHub ID
PHUB000015
Name
Nuatigenin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
430.629
Monoisotopic Mass
430.308309832
Chemical Formula
C27H42O4
IUPAC Name
(1'S,2S,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,16'S)-5-(hydroxymethyl)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-ol
InChI Key
NELZMZLNTYWIPD-MLBSDYKWSA-N
InChI Identifier
InChI=1S/C27H42O4/c1-16-23-22(30-27(16)12-11-24(2,15-28)31-27)14-21-19-6-5-17-13-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1
SMILES
[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@](C)(CO)O1)O2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.54e-03 g/l
LogS (ALOGPS)
-4.98
LogP (ALOGPS)
3.20
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
58.92
Refractivity
121.79399999999998
Polarizability
51.45945620846557
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.3963371594677016
pKa (strongest acidic)
14.369273629173774
Number of Rings
6
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Triterpenoids
Sub-class
Saponins

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Steroids and steroid derivatives
Super-class
Lipids and lipid-like molecules
Sub-class
Furospirostanes and derivatives
Direct Parent Name
Furospirostanes and derivatives
Alternative Parent Names
["3-beta-hydroxy delta-5-steroids", "3-beta-hydroxysteroids", "Cyclic alcohols and derivatives", "Delta-5-steroids", "Hydrocarbon derivatives", "Ketals", "Oxacyclic compounds", "Primary alcohols", "Secondary alcohols", "Spirostanes and derivatives", "Tetrahydrofurans", "Triterpenoids"]
External Descriptor Annotations
["Furospirostanols and derivatives", "Furostan and derivatives", "sapogenin", "spirostan"]
Substituent Names
["3-beta-hydroxy-delta-5-steroid", "3-beta-hydroxysteroid", "3-hydroxy-delta-5-steroid", "3-hydroxysteroid", "Acetal", "Alcohol", "Aliphatic heteropolycyclic compound", "Cyclic alcohol", "Delta-5-steroid", "Furospirostane-skeleton", "Hydrocarbon derivative", "Hydroxysteroid", "Ketal", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Primary alcohol", "Secondary alcohol", "Spirostane skeleton", "Tetrahydrofuran", "Triterpenoid"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03e9-1032900000-84111627cf1b20d3c6df2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0h9s-3093300000-94c7ea9aa52cc062aa342017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f8a-4094000000-08d1f380575b9f2debf02017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1011900000-f37ac61ca728229553642017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9013300000-a44d535cf6c4b13d0e5d2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05mn-9047000000-b4f2af1c6199ab0980252017-06-28View Spectrum

Food Sources

NameGroup
OatCereals and cereal products PublicationsShow

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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