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

Food Sources

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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