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
- 35170
- Core Entity Id
- 42278
- Source Entity Count
- 1
- Preferred Name
- Thespesone
- Name En
- Pubchem Id
- 5321934
- Smiles Canonical
- CC1COC2=C1C3=C(C(=C2)C)C(=O)C(=O)C(=C3O)C
- Molecular Formula
- C15H14O4
- Molecular Weight
- 258.2730
- Inchikey
- NBWHNPKICLVSGW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H14O4/c1-6-4-9-10(7(2)5-19-9)12-11(6)15(18)14(17)8(3)13(12)16/h4,7,16H,5H2,1-3H3
- Isomeric Smiles
- CC1COC2=C1C3=C(C(=C2)C)C(=O)C(=O)C(=C3O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.5453
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Thespesone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Thespesone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Thespesone
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
85889-26-5
Role
alias
Source
HERB_v2
Preferred
No
Name
85889-26-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-hydroxy-1,5,8-trimethyl-1,2-dihydrobenzo[e][1]benzofuran-6,7-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-hydroxy-1,5,8-trimethyl-1,2-dihydrobenzo[e][1]benzofuran-6,7-dione
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*85889-26-59-hydroxy-1,5,8-trimethyl-1,2-dihydrobenzo[e][1]benzofuran-6,7-dione
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046288
Npass
NPC95100
Tcmid
21304
Pub Chem
5321934
Tcmbank
TCMBANKIN050505
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H14O4/c1-6-4-9-10(7(2)5-19-9)12-11(6)15(18)14(17)8(3)13(12)16/h4,7,16H,5H2,1-3H3
Mol Wt
258.273
Mol Log P
2.54532
In Ch Ikey
NBWHNPKICLVSGW-UHFFFAOYSA-N
Tcm Name
杨叶肖槿
Tcm Name2
YANG YE XIAO JIN
Mol2 Path
/TCM_database/2007_3d_all/21320.mol2
Reference
2069, 2074
Num Hdonors
1
Tcm Name En
Portlan Euphorbia*
Drug Likeness
0.726
Num Hacceptors
4
Isomeric Smiles
CC1COC2=C1C3=C(C(=C2)C)C(=O)C(=O)C(=C3O)C
Canonical Smiles
CC1COC2=C1C3=C(C(=C2)C)C(=O)C(=O)C(=C3O)C
Herb Alias Names
9-hydroxy-1,5,8-trimethyl-1,2-dihydrobenzo[e][1]benzofuran-6,7-dione9-hydroxy-1,5,8-trimethyl-1,2-dihydrobenzo(e)(1)benzofuran-6,7-dione85889-26-5
Molecular Weight
258.27 g/mol
Molecular Formula
C15H14O4
Num Rotatable Bonds
0