precursor

Showing entry for Bengalensol

Identification

PhytoHub ID
PHUB002063
Name
Bengalensol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
330.424
Monoisotopic Mass
330.183109317
Chemical Formula
C20H26O4
IUPAC Name
(1S,12R,16R)-16-(hydroxymethyl)-12-methyl-8,15-dioxahexacyclo[14.2.1.1^{14,17}.0^{1,13}.0^{4,12}.0^{5,9}]icos-5(9)-en-10-one
InChI Key
YANUZUAPWHSRRX-YMKPUJIPSA-N
InChI Identifier
InChI=1S/C20H26O4/c1-18-8-14(22)16-12(3-5-23-16)13(18)2-4-19-7-11-6-15(17(18)19)24-20(11,9-19)10-21/h11,13,15,17,21H,2-10H2,1H3/t11?,13?,15?,17?,18-,19+,20+/m1/s1
SMILES
C[C@@]12CC(=O)C3=C(CCO3)C1CC[C@]13CC4CC(O[C@]4(CO)C1)C23
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.64e-02 g/l
LogS (ALOGPS)
-3.77
LogP (ALOGPS)
1.30
Hydrogen Acceptors
4
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
55.76
Refractivity
89.15709999999999
Polarizability
36.36655875958781
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.080192567131614
pKa (strongest acidic)
14.356669942543178
Number of Rings
6
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
Diterpenoids
Direct Parent Name
Diterpenoids
Alternative Parent Names
["Cyclohexenones", "Dialkyl ethers", "Dihydrofurans", "Hydrocarbon derivatives", "Naphthalenes", "Naphthofurans", "Naphthopyrans", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Oxasteroids and derivatives", "Oxepanes", "Primary alcohols", "Pyrans", "Tetrahydrofurans"]
External Descriptor Annotations
Not Available
Substituent Names
["17-oxasteroid", "2-oxasteroid", "Alcohol", "Aliphatic heteropolycyclic compound", "Carbonyl group", "Cyclohexenone", "Dialkyl ether", "Dihydrofuran", "Diterpenoid", "Ether", "Hydrocarbon derivative", "Ketone", "Naphthalene", "Naphthofuran", "Naphthopyran", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Oxepane", "Primary alcohol", "Pyran", "Tetrahydrofuran"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
CoffeeCoffee and coffee products 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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