PhytoHub: Showing entry for Amyrin-(beta)

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

External Links

ChEBI: 10352

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

Food Sources

	Name	Group
	Common oregano	Herbs and Spices	Publications	Show

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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Showing entry for Amyrin-(beta)