precursor

Showing entry for 1,3-cis-Tetrahydroxyphenylindan

Identification

PhytoHub ID
PHUB002514
Name
1,3-cis-Tetrahydroxyphenylindan
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
272.3
Monoisotopic Mass
272.104858995
Chemical Formula
C16H16O4
IUPAC Name
(1R)-1-(3,4-dihydroxyphenyl)-3-methyl-2,3-dihydro-1H-indene-5,6-diol
InChI Key
MZUDWHMQONDZTO-JUMNBNQXNA-N
InChI Identifier
InChI=1/C16H16O4/c1-8-4-11(9-2-3-13(17)14(18)5-9)12-7-16(20)15(19)6-10(8)12/h2-3,5-8,11,17-20H,4H2,1H3/t8?,11-/s2
SMILES
CC1C[C@@H](C2=C1C=C(O)C(O)=C2)C1=CC=C(O)C(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.42e-02 g/l
LogS (ALOGPS)
-3.70
LogP (ALOGPS)
2.49
Hydrogen Acceptors
4
Hydrogen Donors
4
Rotatable Bond Count
1
Polar Surface Area
80.92
Refractivity
76.05499999999999
Polarizability
28.44146119139129
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-6.259063655824907
pKa (strongest acidic)
9.146848750852715
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Not Available
Class
Not Available
Sub-class
Not Available

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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