Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17990
- Core Entity Id
- 23172
- Source Entity Count
- 1
- Preferred Name
- Ellagicacid-4-o-beta-d-xylopyranoside
- Name En
- Pubchem Id
- 5487461
- Smiles Canonical
- C1C(C(C(C(O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5O)O)C(=O)O3)O)O)O)O
- Molecular Formula
- C19H14O12
- Molecular Weight
- 434.3090
- Inchikey
- KNURQRIPZJJYQO-PJIMMEPBSA-N
- Inchi
- InChI=1S/C19H14O12/c20-6-1-4-9-10-5(18(27)30-15(9)12(6)23)2-8(13(24)16(10)31-17(4)26)29-19-14(25)11(22)7(21)3-28-19/h1-2,7,11,14,19-25H,3H2/t7-,11+,14-,19+/m1/s1
- Isomeric Smiles
- C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5O)O)C(=O)O3)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.5750
- Num H Donors
- 6
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.1330
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ellagicacid-4-o-beta-d-xylopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ellagicacid-4-o-beta-d-xylopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1)Benzopyrano(5,4,3-cde)(1)benzopyran-5,10-dione, 2,3,8-trihydroxy-7-(beta-D-xylopyranosyloxy)-
Role
alias
Source
HERB_v2
Preferred
No
Name
(1)Benzopyrano(5,4,3-cde)(1)benzopyran-5,10-dione, 2,3,8-trihydroxy-7-(beta-D-xylopyranosyloxy)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
139163-18-1
Role
alias
Source
HERB_v2
Preferred
No
Name
139163-18-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7,14-trihydroxy-13-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7,14-trihydroxy-13-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
A-D-xylopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30160949
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30160949
Role
alias
Source
HERB_v2
Preferred
No
Name
EABXP
Role
alias
Source
HERB_v2
Preferred
No
Name
EABXP
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ellagic acid 4-O-
Role
alias
Source
HERB_v2
Preferred
No
Name
Ellagic acid 4-O-beta-D-xylopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ellagic acid 4-O-xylopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ellagic acid 4-O-xylopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Ellagic acid 4-O-|A-D-xylopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ellagic acid-4-O-beta-D-xylopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1)Benzopyrano(5,4,3-cde)(1)benzopyran-5,10-dione, 2,3,8-trihydroxy-7-(beta-D-xylopyranosyloxy)-139163-18-16,7,14-trihydroxy-13-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dioneA-D-xylopyranosideDTXSID30160949EABXPEllagic acid 4-O-Ellagic acid 4-O-beta-D-xylopyranosideEllagic acid 4-O-xylopyranosideEllagic acid 4-O-|A-D-xylopyranosideEllagic acid-4-O-beta-D-xylopyranoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025008
Npass
NPC181778
Tcmid
6757
Pub Chem
5487461
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H14O12/c20-6-1-4-9-10-5(18(27)30-15(9)12(6)23)2-8(13(24)16(10)31-17(4)26)29-19-14(25)11(22)7(21)3-28-19/h1-2,7,11,14,19-25H,3H2/t7-,11+,14-,19+/m1/s1
Mol Wt
434.3090000000001
Mol Log P
-0.5750000000000004
In Ch Ikey
KNURQRIPZJJYQO-PJIMMEPBSA-N
Num Hdonors
6
Drug Likeness
0.133
Num Hacceptors
12
Isomeric Smiles
C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5O)O)C(=O)O3)O)O)O)O
Canonical Smiles
C1C(C(C(C(O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5O)O)C(=O)O3)O)O)O)O
Herb Alias Names
Ellagic acid 4-O-xylopyranoside139163-18-1EABXPEllagic acid-4-O-beta-D-xylopyranoside6,7,14-trihydroxy-13-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dioneDTXSID30160949Ellagic acid 4-O-|A-D-xylopyranosideEllagic acid 4-O-beta-D-xylopyranoside(1)Benzopyrano(5,4,3-cde)(1)benzopyran-5,10-dione, 2,3,8-trihydroxy-7-(beta-D-xylopyranosyloxy)-6,7,14-trihydroxy-13-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxy-2,9-dioxatetracyclo(6.6.2.04,16.011,15)hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
Molecular Formula
C19H14O12
Num Rotatable Bonds
2