ITCMDBv1
IngredientID 3167

3,3'-di-0-methylellagic acid

C23H20O13

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3167
Core Entity Id
6707
Source Entity Count
1
Preferred Name
3,3'-di-0-methylellagic acid
Name En
Pubchem Id
5324376
Smiles Canonical
CC(=O)OCC1C(C(C(O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5OC)O)C(=O)O3)OC)O)O
Molecular Formula
C23H20O13
Molecular Weight
504.4000
Inchikey
UFGVLQGZCBHNDK-XGIRSQJWSA-N
Inchi
InChI=1S/C23H20O13/c1-7(24)32-6-12-15(26)16(27)23(34-12)33-11-5-9-14-13-8(21(28)36-20(14)18(11)31-3)4-10(25)17(30-2)19(13)35-22(9)29/h4-5,12,15-16,23,25-27H,6H2,1-3H3/t12-,15-,16+,23+/m0/s1
Isomeric Smiles
CC(=O)OC[C@H]1[C@@H]([C@H]([C@@H](O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5OC)O)C(=O)O3)OC)O)O
Cas Id
Ob Score
Mol Logp
0.6018
Num H Donors
3
Num H Acceptors
13
Num Rotatable Bonds
6
Drug Likeness
0.1890
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
3 , 3'-Di-0-Methylellagic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,3'-di-0-methylellagic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,3'-di-0-methylellagic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,3'-di-O-Methylellagic acid 4-(5''-acetyl)-alpha-L-arabinofuranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3'-di-O-Methylellagic acid 4-(5''-acetyl)-alpha-L-arabinofuranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,8-Di-O-methylellagic acid 2-O-(5'-O-acetyl)arabinofuranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
3,8-Di-O-methylellagic acid 2-O-(5'-O-acetyl)arabinofuranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-3,8-dimethoxy-5,10-dioxo-5,10-dihydrochromeno[5,4,3-cde]chromen-2-yl 5-O-acetyl-alpha-arabinofuranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-3,8-dimethoxy-5,10-dioxo-5,10-dihydrochromeno[5,4,3-cde]chromen-2-yl 5-O-acetyl-alpha-arabinofuranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040734989
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040734989
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetic acid 3,4-dihydroxy-5-(7-hydroxy-3,8-dimethoxy-5,10-dioxo-5,10-dihydro-chromeno[5,4,3-cde]chromen-2-yloxy)-tetrahydro-furan-2-ylmethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetic acid 3,4-dihydroxy-5-(7-hydroxy-3,8-dimethoxy-5,10-dioxo-5,10-dihydro-chromeno[5,4,3-cde]chromen-2-yloxy)-tetrahydro-furan-2-ylmethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C23H20O13/c1-7(24)32-6-12-15(26)16(27)23(34-12)33-11-5-9-14-13-8(21(28)36-20(14)18(11)31-3)4-10(25)17(30-2)19(13)35-22(9)29/h4-5,12,15-16,23,25-27H,6H2,1-3H3/t12-,15-,16+,23+/m0/s
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C23H20O13/c1-7(24)32-6-12-15(26)16(27)23(34-12)33-11-5-9-14-13-8(21(28)36-20(14)18(11)31-3)4-10(25)17(30-2)19(13)35-22(9)29/h4-5,12,15-16,23,25-27H,6H2,1-3H3/t12-,15-,16+,23+/m0/s
Role
alias
Source
itcmdb_public
Preferred
No
Name
[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 2-[(5-O-acetyl-alpha-L-arabinofuranosyl)oxy]-7-hydroxy-3,8-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 2-[(5-O-acetyl-alpha-L-arabinofuranosyl)oxy]-7-hydroxy-3,8-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3 , 3'-Di-0-Methylellagic Acid3,3'-di-O-Methylellagic acid 4-(5''-acetyl)-alpha-L-arabinofuranoside3,8-Di-O-methylellagic acid 2-O-(5'-O-acetyl)arabinofuranoside7-hydroxy-3,8-dimethoxy-5,10-dioxo-5,10-dihydrochromeno[5,4,3-cde]chromen-2-yl 5-O-acetyl-alpha-arabinofuranosideAKOS040734989Acetic acid 3,4-dihydroxy-5-(7-hydroxy-3,8-dimethoxy-5,10-dioxo-5,10-dihydro-chromeno[5,4,3-cde]chromen-2-yloxy)-tetrahydro-furan-2-ylmethyl esterInChI=1/C23H20O13/c1-7(24)32-6-12-15(26)16(27)23(34-12)33-11-5-9-14-13-8(21(28)36-20(14)18(11)31-3)4-10(25)17(30-2)19(13)35-22(9)29/h4-5,12,15-16,23,25-27H,6H2,1-3H3/t12-,15-,16+,23+/m0/s[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 2-[(5-O-acetyl-alpha-L-arabinofuranosyl)oxy]-7-hydroxy-3,8-dimethoxy-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN007162
Tcmid
36872420966344
Sym Map
SMIT20881
Pub Chem
5324376
Itcmdb Generated
ITX-INGREDIENT-09934E707D68

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C23H20O13/c1-7(24)32-6-12-15(26)16(27)23(34-12)33-11-5-9-14-13-8(21(28)36-20(14)18(11)31-3)4-10(25)17(30-2)19(13)35-22(9)29/h4-5,12,15-16,23,25-27H,6H2,1-3H3/t12-,15-,16+,23+/m0/s1
Mol Wt
504.4000000000003
Mol Log P
0.6017999999999992
Version
v2
In Ch Ikey
UFGVLQGZCBHNDK-XGIRSQJWSA-N
Suppress
0
Num Hdonors
3
Drug Likeness
0.189
Num Hacceptors
13
Isomeric Smiles
CC(=O)OC[C@H]1[C@@H]([C@H]([C@@H](O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5OC)O)C(=O)O3)OC)O)O
Canonical Smiles
CC(=O)OCC1C(C(C(O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5OC)O)C(=O)O3)OC)O)O
Herb Alias Names
3,8-Di-O-methylellagic acid 2-O-(5'-O-acetyl)arabinofuranoside3,3'-di-O-Methylellagic acid 4-(5''-acetyl)-alpha-L-arabinofuranosideAKOS040734989[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 2-[(5-O-acetyl-alpha-L-arabinofuranosyl)oxy]-7-hydroxy-3,8-dimethoxy-7-hydroxy-3,8-dimethoxy-5,10-dioxo-5,10-dihydrochromeno[5,4,3-cde]chromen-2-yl 5-O-acetyl-alpha-arabinofuranosideAcetic acid 3,4-dihydroxy-5-(7-hydroxy-3,8-dimethoxy-5,10-dioxo-5,10-dihydro-chromeno[5,4,3-cde]chromen-2-yloxy)-tetrahydro-furan-2-ylmethyl esterInChI=1/C23H20O13/c1-7(24)32-6-12-15(26)16(27)23(34-12)33-11-5-9-14-13-8(21(28)36-20(14)18(11)31-3)4-10(25)17(30-2)19(13)35-22(9)29/h4-5,12,15-16,23,25-27H,6H2,1-3H3/t12-,15-,16+,23+/m0/s
Molecular Formula
C23H20O13
Num Rotatable Bonds
6