Identification

PhytoHub ID
PHUB000099
Name
Absinthin
Systematic Name
Not Available
Synonyms
  • Absynthin
CAS Number
Not Available
Average Mass
496.644
Monoisotopic Mass
496.282489008
Chemical Formula
C30H40O6
IUPAC Name
(1R,8S,12S,15S,17S,21S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.0^{1,16}.0^{2,14}.0^{4,13}.0^{5,9}.0^{20,24}]hexacosa-3,25-diene-7,22-dione
InChI Key
PZHWYURJZAPXAN-JJLFJVKSSA-N
InChI Identifier
InChI=1S/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14-,16?,17?,18+,20?,21?,22?,23?,24?,25?,28-,29-,30+/m0/s1
SMILES
C[[email protected]]1C2CC[[email protected]](C)(O)C3C4[[email protected]]5C=C(C)[[email protected]@]6(C7OC(=O)[[email protected]@H](C)C7CC[[email protected]](C)(O)C56)C4C(C)=C3C2OC1=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.44e-02 g/l
LogS (ALOGPS)
-4.54
LogP (ALOGPS)
3.38
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
0
Polar Surface Area
93.06
Refractivity
133.9821
Polarizability
54.681632626051346
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.9139101124541504
pKa (strongest acidic)
14.41873708920738
Number of Rings
7
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
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
Sesterterpenoids
Direct Parent Name
Sesterterpenoids
Alternative Parent Names
["Carbonyl compounds", "Carboxylic acid esters", "Cyclic alcohols and derivatives", "Dicarboxylic acids and derivatives", "Gamma butyrolactones", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds", "Tertiary alcohols", "Tetrahydrofurans"]
External Descriptor Annotations
Not Available
Substituent Names
["Alcohol", "Aliphatic heteropolycyclic compound", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Cyclic alcohol", "Dicarboxylic acid or derivatives", "Gamma butyrolactone", "Hydrocarbon derivative", "Lactone", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Sesterterpenoid", "Tertiary alcohol", "Tetrahydrofuran"]

Spectra

No spectra information available

Food Sources

NameGroup
AbsintheBeverages, Alcoholic PublicationsShow
VermouthBeverages, Alcoholic PublicationsShow

Metabolism

No metabolism information available

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