Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5067
- Core Entity Id
- 8823
- Source Entity Count
- 1
- Preferred Name
- 3-o-methylellagic acid
- Name En
- Pubchem Id
- 13915428
- Smiles Canonical
- COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O)O
- Molecular Formula
- C15H8O8
- Molecular Weight
- 316.2210
- Inchikey
- FAARLWTXUUQFSN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H8O8/c1-21-11-7(17)3-5-9-8-4(15(20)23-13(9)11)2-6(16)10(18)12(8)22-14(5)19/h2-3,16-18H,1H3
- Isomeric Smiles
- COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.6158
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.2740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-O-methyl ellagic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-o-methyl ellagic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-o-methylellagic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-Methyl ellagic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methyl ellagic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-O-methylellagic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-O-methylellagic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-O-methyllagic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-O-methyllagic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
51768-38-8
Role
alias
Source
HERB_v2
Preferred
No
Name
51768-38-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7,13-trihydroxy-14-methoxy-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
6,7,13-trihydroxy-14-methoxy-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
C15H8O8
Role
alias
Source
HERB_v2
Preferred
No
Name
C15H8O8
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL564351
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL564351
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2355138
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2355138
Role
alias
Source
itcmdb_public
Preferred
No
Name
trihydroxy(methoxy)[?]dione
Role
alias
Source
HERB_v2
Preferred
No
Name
trihydroxy(methoxy)[?]dione
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-O-methyl ellagic acid3-Methyl ellagic acid3-O-methyllagic acid51768-38-86,7,13-trihydroxy-14-methoxy-2,9-dioxatetracyclo(6.6.2.04,16.011,15)hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione6,7,13-trihydroxy-14-methoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dioneC15H8O8CHEMBL564351SCHEMBL2355138trihydroxy(methoxy)[?]dione
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009344HBIN009781
Npass
NPC247713
Tcmid
3479538925
Pub Chem
13915428
Tcmbank
TCMBANKIN026118
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H8O8/c1-21-11-7(17)3-5-9-8-4(15(20)23-13(9)11)2-6(16)10(18)12(8)22-14(5)19/h2-3,16-18H,1H3
Mol Wt
316.2209999999999
Smiles
COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O)O
Mol Log P
1.615800000000001
In Ch Ikey
FAARLWTXUUQFSN-UHFFFAOYSA-N
Num Hdonors
3
Drug Likeness
0.274
Num Hacceptors
8
Isomeric Smiles
COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O)O
Canonical Smiles
COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O)O
Herb Alias Names
3-O-methylellagic acid51768-38-83-Methyl ellagic acid6,7,13-trihydroxy-14-methoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione6,7,13-trihydroxy-14-methoxy-2,9-dioxatetracyclo(6.6.2.04,16.011,15)hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione3-O-methyllagic acidtrihydroxy(methoxy)[?]dioneCHEMBL564351SCHEMBL2355138C15H8O8
Molecular Weight
316.22 g/mol
Molecular Formula
C15H8O8
Molecular Formula
C15H8O8
Num Rotatable Bonds
1