Identification

PhytoHub ID
PHUB000015
Name
Nuatigenin
Synonyms
Not Available
CAS Number
Not Available
Average Mass
430.629
Monoisotopic Mass
430.308309832
Chemical Formula
C27H42O4
IUPAC Name
nuatigenin
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

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
51.49587359541742
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.3963371594677016
pKa (strongest acidic)
14.369273629173776
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Taxonomy

Family
Terpenoids
Class
Miscellaneous terpenoids
Sub-class
Saponins

Spectra

No spectra information available

Food Sources

NameGroup
OatCereals and cereal products PublicationsShow

Metabolism

No metabolism information available

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