precursor

Showing entry for Amyrin-(beta)

Identification

PhytoHub ID
PHUB002077
Name
Amyrin-(beta)
Systematic Name
Not Available
Synonyms
  • (3β)-olean-12-en-3-ol
  • 3β-hydroxyolean-12-ene
  • amyrin
  • beta-Amyrenol
  • beta-Amyrin
CAS Number
559-70-6
Average Mass
426.729
Monoisotopic Mass
426.38616623
Chemical Formula
C30H50O
IUPAC Name
(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol
InChI Key
JFSHUTJDVKUMTJ-QHPUVITPSA-N
InChI Identifier
InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21-,22-,23+,24-,27+,28-,29+,30+/m0/s1
SMILES
[H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
7.15e-05 g/l
LogS (ALOGPS)
-6.78
LogP (ALOGPS)
7.53
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
0
Polar Surface Area
20.23
Refractivity
131.90730000000002
Polarizability
53.86041314736705
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-0.8351218782716128
pKa (strongest acidic)
19.489433291560097
Number of Rings
5
Rule of Five
No
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Triterpenoids
Sub-class
Miscellaneous triterpenoids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Triterpenoids
Direct Parent Name
Triterpenoids
Alternative Parent Names
["Cyclic alcohols and derivatives", "Hydrocarbon derivatives", "Secondary alcohols"]
External Descriptor Annotations
["Lupane triterpenoids", "Oleanane triterpenoids", "Oleananes", "pentacyclic triterpenoid", "secondary alcohol"]
Substituent Names
["Alcohol", "Aliphatic homopolycyclic compound", "Cyclic alcohol", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Secondary alcohol", "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, Positivesplash10-0a6r-0010900000-ba7658250bf46d7eb5982016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-1677900000-3786eb5b3042cc1ffa652016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0w2j-1779100000-01f35dc4ed9f513499b22016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000900000-36d280fb50f37e8d4f652016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0000900000-65a47f003658adb277f82016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-1019500000-b5ca2bf136a77442f7e82016-08-03View Spectrum

Food Sources

NameGroup
Common oreganoHerbs and Spices 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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