Identification

PhytoHub ID
PHUB000166
Name
Erythrodiol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
442.728
Monoisotopic Mass
442.38108085
Chemical Formula
C30H50O2
IUPAC Name
(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-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
PSZDOEIIIJFCFE-OBDPVLDANA-N
InChI Identifier
InChI=1/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/s2
SMILES
[H][[email protected]@]12CC(C)(C)CC[[email protected]]1(CO)CC[[email protected]]1(C)C2=CC[[email protected]]2([H])[[email protected]@]3(C)CC[[email protected]](O)C(C)(C)[[email protected]]3([H])CC[[email protected]@]12C
Structure

Calculated Properties

Solubility (ALOGPS)
3.81e-04 g/l
LogS (ALOGPS)
-6.07
LogP (ALOGPS)
6.75
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
40.46
Refractivity
133.68200000000002
Polarizability
54.947440928510574
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-0.6408884388998324
pKa (strongest acidic)
18.92077743176088
Number of Rings
5
Rule of Five
No
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Precursor

Family
Terpenoids
Class
Triterpenoids
Sub-class
Miscellaneous triterpenoids

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
Olive oilFats and oils PublicationsShow

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No data on inter-individual variations available

Back