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
- 27966
- Core Entity Id
- 34271
- Source Entity Count
- 1
- Preferred Name
- Notholaenic acid
- Name En
- Pubchem Id
- 3085829
- Smiles Canonical
- COC1=CC=C(C=C1)CCC2=C(C(=CC(=C2)OC)O)C(=O)O
- Molecular Formula
- C17H18O5
- Molecular Weight
- 302.3260
- Inchikey
- QTSHPXKETKYZMV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H18O5/c1-21-13-7-4-11(5-8-13)3-6-12-9-14(22-2)10-15(18)16(12)17(19)20/h4-5,7-10,18H,3,6H2,1-2H3,(H,19,20)
- Isomeric Smiles
- COC1=CC=C(C=C1)CCC2=C(C(=CC(=C2)OC)O)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.8928
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.8580
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Notholaenic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Notholaenic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Notholaenic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-hydroxy-4-methoxy-6-[2-(4-methoxyphenyl)ethyl]benzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-hydroxy-4-methoxy-6-[2-(4-methoxyphenyl)ethyl]benzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methoxy-6-(2-(4-methoxyphenyl)ethyl)salicylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methoxy-6-(2-(4-methoxyphenyl)ethyl)salicylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
72578-97-3
Role
alias
Source
HERB_v2
Preferred
No
Name
72578-97-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80222900
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80222900
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 276-722-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 276-722-7
Role
alias
Source
HERB_v2
Preferred
No
Name
M566RQH8Y7
Role
alias
Source
itcmdb_public
Preferred
No
Name
M566RQH8Y7
Role
alias
Source
HERB_v2
Preferred
No
Name
QTSHPXKETKYZMV-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
QTSHPXKETKYZMV-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-M566RQH8Y7
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-M566RQH8Y7
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-hydroxy-4-methoxy-6-[2-(4-methoxyphenyl)ethyl]benzoic acid4-Methoxy-6-(2-(4-methoxyphenyl)ethyl)salicylic acid72578-97-3DTXSID80222900EINECS 276-722-7M566RQH8Y7QTSHPXKETKYZMV-UHFFFAOYSA-NUNII-M566RQH8Y7
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037414
Npass
NPC255478
Tcmid
35802
Pub Chem
3085829
Tcmbank
TCMBANKIN011234
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H18O5/c1-21-13-7-4-11(5-8-13)3-6-12-9-14(22-2)10-15(18)16(12)17(19)20/h4-5,7-10,18H,3,6H2,1-2H3,(H,19,20)
Mol Wt
302.326
Smiles
COC1=CC=C(C=C1)CCC2=C(C(=CC(=C2)OC)O)C(=O)O
Mol Log P
2.892800000000001
In Ch Ikey
QTSHPXKETKYZMV-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.858
Num Hacceptors
4
Isomeric Smiles
COC1=CC=C(C=C1)CCC2=C(C(=CC(=C2)OC)O)C(=O)O
Canonical Smiles
COC1=CC=C(C=C1)CCC2=C(C(=CC(=C2)OC)O)C(=O)O
Herb Alias Names
72578-97-3M566RQH8Y74-Methoxy-6-(2-(4-methoxyphenyl)ethyl)salicylic acidEINECS 276-722-7UNII-M566RQH8Y74-METHOXY-6-[2-(4-METHOXYPHENYL)ETHYL]SALICYLIC ACID2-hydroxy-4-methoxy-6-[2-(4-methoxyphenyl)ethyl]benzoic acidDTXSID80222900QTSHPXKETKYZMV-UHFFFAOYSA-N
Molecular Weight
302.32 g/mol
Molecular Formula
C17H18O5
Molecular Formula
C17H18O5
Num Rotatable Bonds
6