Identification

PhytoHub ID
PHUB000470
Name
Brassicasterol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
398.675
Monoisotopic Mass
398.354866101
Chemical Formula
C28H46O
IUPAC Name
(7S,9aR,11aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-ol
InChI Key
OILXMJHPFNGGTO-ICPQMZKHNA-N
InChI Identifier
InChI=1/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,23?,24?,25?,26?,27-,28+/s2
SMILES
CC(C)[[email protected]@H](C)\C=C\[[email protected]@H](C)C1CCC2C3CC=C4C[[email protected]@H](O)CC[[email protected]]4(C)C3CC[[email protected]]12C
Structure

Calculated Properties

Solubility (ALOGPS)
3.47e-05 g/l
LogS (ALOGPS)
-7.06
LogP (ALOGPS)
6.48
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
4
Polar Surface Area
20.23
Refractivity
126.28169999999999
Polarizability
51.38076225185809
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.397243770292629
pKa (strongest acidic)
18.20428950550382
Number of Rings
4
Rule of Five
No
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Precursor

Family
Terpenoids
Class
Phytosterols
Sub-class
Not Available

Spectra

Record IDSourceDescriptionView
JP002695MassBankEI-B Spectrum - -, [M]+*View Spectra
JP008184MassBankEI-B Spectrum - -, [M]+*View Spectra
PS080201ReSpectN/A Spectrum - 10, [M+H]+View Spectra

Food Sources

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

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