Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7097
- Core Entity Id
- 11070
- Source Entity Count
- 1
- Preferred Name
- 5-methoxyseselin
- Name En
- Pubchem Id
- 290897
- Smiles Canonical
- CC1(C=CC2=C3C(=C(C=C2O1)OC)C=CC(=O)O3)C
- Molecular Formula
- C15H14O4
- Molecular Weight
- 258.2730
- Inchikey
- ZNMRQYJUVCXNGK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H14O4/c1-15(2)7-6-10-12(19-15)8-11(17-3)9-4-5-13(16)18-14(9)10/h4-8H,1-3H3
- Isomeric Smiles
- CC1(C=CC2=C3C(=C(C=C2O1)OC)C=CC(=O)O3)C
- Cas Id
- Ob Score
- Mol Logp
- 2.9858
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7380
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-methoxyseselin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-methoxyseselin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-methoxyseselin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
31525-76-5
Role
alias
Source
HERB_v2
Preferred
No
Name
31525-76-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-methoxy-8,8-dimethyl-2h,8h-pyrano[2,3-f]chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-methoxy-8,8-dimethyl-2h,8h-pyrano[2,3-f]chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-methoxy-8,8-dimethylpyrano[2,3-f]chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-methoxy-8,8-dimethylpyrano[2,3-f]chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50008732
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50008732
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:174378
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:174378
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL479894
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL479894
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80302933
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80302933
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 155351
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 155351
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
31525-76-55-methoxy-8,8-dimethyl-2h,8h-pyrano[2,3-f]chromen-2-one5-methoxy-8,8-dimethylpyrano[2,3-f]chromen-2-oneBDBM50008732CHEBI:174378CHEMBL479894DTXSID80302933NSC 155351
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011777
Npass
NPC173350
Tcmid
14085
Pub Chem
290897
Tcmbank
TCMBANKIN039425
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H14O4/c1-15(2)7-6-10-12(19-15)8-11(17-3)9-4-5-13(16)18-14(9)10/h4-8H,1-3H3
Mol Wt
258.273
Smiles
CC1(C=CC2=C3C(=C(C=C2O1)OC)C=CC(=O)O3)C
Mol Log P
2.985800000000001
In Ch Ikey
ZNMRQYJUVCXNGK-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/14092.mol2
Reference
5048
Num Hdonors
0
Drug Likeness
0.738
Num Hacceptors
4
Isomeric Smiles
CC1(C=CC2=C3C(=C(C=C2O1)OC)C=CC(=O)O3)C
Canonical Smiles
CC1(C=CC2=C3C(=C(C=C2O1)OC)C=CC(=O)O3)C
Herb Alias Names
31525-76-55-methoxy-8,8-dimethyl-2h,8h-pyrano[2,3-f]chromen-2-oneCHEMBL479894NSC 1553515-methoxy-8,8-dimethylpyrano[2,3-f]chromen-2-oneNSC155351DTXSID80302933CHEBI:174378BDBM50008732
Molecular Weight
258.27 g/mol
Molecular Formula
C15H14O4
Molecular Formula
C15H14O4
Num Rotatable Bonds
1