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
- 2391
- Core Entity Id
- 5845
- Source Entity Count
- 1
- Preferred Name
- 2-o-methylatromentin
- Name En
- Pubchem Id
- 10042744
- Smiles Canonical
- COC1=C(C(=O)C(=C(C1=O)C2=CC=C(C=C2)O)O)C3=CC=C(C=C3)O
- Molecular Formula
- C19H14O6
- Molecular Weight
- 338.3150
- Inchikey
- JSYZSRUBUMBRHR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H14O6/c1-25-19-15(11-4-8-13(21)9-5-11)17(23)16(22)14(18(19)24)10-2-6-12(20)7-3-10/h2-9,20-22H,1H3
- Isomeric Smiles
- COC1=C(C(=O)C(=C(C1=O)C2=CC=C(C=C2)O)O)C3=CC=C(C=C3)O
- Cas Id
- Ob Score
- Mol Logp
- 2.5764
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-o-methylatromentin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-o-methylatromentin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-o-methylatromentin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
121254-55-5
Role
alias
Source
HERB_v2
Preferred
No
Name
121254-55-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-hydroxy-3,6-bis(4-hydroxyphenyl)-5-methoxycyclohexa-2,5-diene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-hydroxy-3,6-bis(4-hydroxyphenyl)-5-methoxycyclohexa-2,5-diene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:198011
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:198011
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
121254-55-52-hydroxy-3,6-bis(4-hydroxyphenyl)-5-methoxycyclohexa-2,5-diene-1,4-dioneCHEBI:198011
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006251
Npass
NPC234909
Tcmid
14143
Pub Chem
10042744
Tcmbank
TCMBANKIN038348
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H14O6/c1-25-19-15(11-4-8-13(21)9-5-11)17(23)16(22)14(18(19)24)10-2-6-12(20)7-3-10/h2-9,20-22H,1H3
Mol Wt
338.3150000000001
Smiles
COC1=C(C(=O)C(=C(C1=O)C2=CC=C(C=C2)O)O)C3=CC=C(C=C3)O
Mol Log P
2.576400000000001
In Ch Ikey
JSYZSRUBUMBRHR-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/14150.mol2
Reference
3423
Num Hdonors
3
Drug Likeness
0.743
Num Hacceptors
6
Isomeric Smiles
COC1=C(C(=O)C(=C(C1=O)C2=CC=C(C=C2)O)O)C3=CC=C(C=C3)O
Canonical Smiles
COC1=C(C(=O)C(=C(C1=O)C2=CC=C(C=C2)O)O)C3=CC=C(C=C3)O
Herb Alias Names
2-hydroxy-3,6-bis(4-hydroxyphenyl)-5-methoxycyclohexa-2,5-diene-1,4-dioneCHEBI:198011121254-55-5
Molecular Weight
338.3 g/mol
Molecular Formula
C19H14O6
Molecular Formula
C19H14O6
Num Rotatable Bonds
3