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
- 34845
- Core Entity Id
- 41918
- Source Entity Count
- 1
- Preferred Name
- Thespone
- Name En
- Pubchem Id
- 5321935
- Smiles Canonical
- CC1=CC2=C(C(=CC3=C2C(=CO3)C)C)C(=O)C1=O
- Molecular Formula
- C15H12O3
- Molecular Weight
- 240.2580
- Inchikey
- NOOPZJRIWGLYAJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H12O3/c1-7-5-11-12(9(3)6-18-11)10-4-8(2)14(16)15(17)13(7)10/h4-6H,1-3H3
- Isomeric Smiles
- CC1=CC2=C(C(=CC3=C2C(=CO3)C)C)C(=O)C1=O
- Cas Id
- Ob Score
- Mol Logp
- 3.2183
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Thespone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Thespone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Thespone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
杨叶肖槿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YANG YE XIAO JIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Portlan Euphorbia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,5,8-trimethylbenzo[e][1]benzofuran-6,7-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5,8-trimethylbenzo[e][1]benzofuran-6,7-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
85889-25-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
85889-25-4
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
杨叶肖槿YANG YE XIAO JINPortlan Euphorbia*1,5,8-trimethylbenzo[e][1]benzofuran-6,7-dione85889-25-4
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046289
Npass
NPC198697
Tcmid
21305
Pub Chem
5321935
Tcmbank
TCMBANKIN048077
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H12O3/c1-7-5-11-12(9(3)6-18-11)10-4-8(2)14(16)15(17)13(7)10/h4-6H,1-3H3
Mol Wt
240.258
Mol Log P
3.218340000000001
In Ch Ikey
NOOPZJRIWGLYAJ-UHFFFAOYSA-N
Tcm Name
杨叶肖槿
Tcm Name2
YANG YE XIAO JIN
Mol2 Path
/TCM_database/2007_3d_all/21321.mol2
Reference
2069, 2074
Num Hdonors
0
Tcm Name En
Portlan Euphorbia*
Drug Likeness
0.664
Num Hacceptors
3
Isomeric Smiles
CC1=CC2=C(C(=CC3=C2C(=CO3)C)C)C(=O)C1=O
Canonical Smiles
CC1=CC2=C(C(=CC3=C2C(=CO3)C)C)C(=O)C1=O
Herb Alias Names
1,5,8-trimethylbenzo[e][1]benzofuran-6,7-dione1,5,8-trimethylbenzo(e)(1)benzofuran-6,7-dione85889-25-4
Molecular Weight
240.25 g/mol
Molecular Formula
C15H12O3
Num Rotatable Bonds
0