precursor

Showing entry for Rosmaquinone A

Identification

PhytoHub ID
PHUB002042
Name
Rosmaquinone A
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
358.434
Monoisotopic Mass
358.178023937
Chemical Formula
C21H26O5
IUPAC Name
(1R,8R)-8-methoxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0^{1,10}.0^{2,7}]hexadeca-2(7),5-diene-3,4,15-trione
InChI Key
CEYZNONDZLXUNG-XFYJMZHFSA-N
InChI Identifier
InChI=1S/C21H26O5/c1-10(2)11-9-12-13(15(23)14(11)22)21-8-6-7-20(3,4)18(21)17(16(12)25-5)26-19(21)24/h9-10,16-18H,6-8H2,1-5H3/t16-,17?,18?,21+/m1/s1
SMILES
CO[C@H]1C2OC(=O)[C@@]3(CCCC(C)(C)C23)C2=C1C=C(C(C)C)C(=O)C2=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.22e-02 g/l
LogS (ALOGPS)
-4.21
LogP (ALOGPS)
3.13
Hydrogen Acceptors
4
Hydrogen Donors
0
Rotatable Bond Count
2
Polar Surface Area
69.67
Refractivity
96.49659999999997
Polarizability
38.07883572887383
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.172457333166413
pKa (strongest acidic)
Not Available
Number of Rings
4
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Diterpenoids
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Terpene lactones
Direct Parent Name
Diterpene lactones
Alternative Parent Names
["Carboxylic acid esters", "Cyclic ketones", "Dialkyl ethers", "Diterpenoids", "Gamma butyrolactones", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxacyclic compounds", "Tetrahydrofurans"]
External Descriptor Annotations
Not Available
Substituent Names
["Aliphatic heteropolycyclic compound", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Cyclic ketone", "Dialkyl ether", "Diterpene lactone", "Diterpenoid", "Ether", "Gamma butyrolactone", "Hydrocarbon derivative", "Ketone", "Lactone", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Tetrahydrofuran"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
RosemaryHerbs 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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