Identification

PhytoHub ID
PHUB000127
Name
Heliangin
Systematic Name
Not Available
Synonyms
  • Heliangine
CAS Number
Not Available
Average Mass
362.422
Monoisotopic Mass
362.172938557
Chemical Formula
C20H26O6
IUPAC Name
(1R,2R,4R,6R,8S,9Z,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.0^{4,6}]tetradec-9-en-2-yl (2Z)-2-methylbut-2-enoate
InChI Key
DZTWAOVNNLDWNH-AUWKULLQSA-N
InChI Identifier
InChI=1S/C20H26O6/c1-6-10(2)18(22)25-15-9-20(5)16(26-20)8-13(21)11(3)7-14-17(15)12(4)19(23)24-14/h6-7,13-17,21H,4,8-9H2,1-3,5H3/b10-6-,11-7-/t13-,14+,15+,16+,17-,20+/m0/s1
SMILES
C\C=C(\C)C(=O)O[[email protected]@H]1C[[email protected]@]2(C)O[[email protected]@H]2C[[email protected]](O)\C(C)=C/[[email protected]]2OC(=O)C(=C)[[email protected]]12
Structure

Calculated Properties

Solubility (ALOGPS)
2.96e-01 g/l
LogS (ALOGPS)
-3.09
LogP (ALOGPS)
1.45
Hydrogen Acceptors
4
Hydrogen Donors
1
Rotatable Bond Count
3
Polar Surface Area
85.36000000000001
Refractivity
95.5357
Polarizability
37.75854162025453
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.006825452782963
pKa (strongest acidic)
14.524400735759391
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy

Family
Terpenoids
Class
Sesquiterpenoids
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
Germacranolides and derivatives
Alternative Parent Names
["Carbonyl compounds", "Dialkyl ethers", "Dicarboxylic acids and derivatives", "Enoate esters", "Epoxides", "Fatty acid esters", "Gamma butyrolactones", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds", "Oxolanes", "Secondary alcohols", "Sesquiterpenoids"]
External Descriptor Annotations
["Germacrenes"]
Substituent Names
["Alcohol", "Aliphatic heteropolycyclic compound", "Alpha,beta-unsaturated carboxylic ester", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Dialkyl ether", "Dicarboxylic acid or derivatives", "Enoate ester", "Ether", "Fatty acid ester", "Fatty acyl", "Gamma butyrolactone", "Germacranolide", "Hydrocarbon derivative", "Lactone", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxirane", "Oxolane", "Secondary alcohol", "Sesquiterpenoid"]

Spectra

No spectra information available

Food Sources

NameGroup
Jerusalem artichokeVegetables, Tubers PublicationsShow
SpinachVegetables, Leaf vegetables PublicationsShow
SunflowerOilseed crops PublicationsShow

Metabolism

No metabolism information available

Back