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
- 8875
- Core Entity Id
- 13033
- Source Entity Count
- 1
- Preferred Name
- 8-hydroxy-5,6,7-trimethoxycoumarin
- Name En
- Pubchem Id
- 5323870
- Smiles Canonical
- COC1=C(C(=C(C2=C1C=CC(=O)O2)O)OC)OC
- Molecular Formula
- C12H12O6
- Molecular Weight
- 252.2220
- Inchikey
- QGXDLWSOPOSJDE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H12O6/c1-15-10-6-4-5-7(13)18-9(6)8(14)11(16-2)12(10)17-3/h4-5,14H,1-3H3
- Isomeric Smiles
- COC1=C(C(=C(C2=C1C=CC(=O)O2)O)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.5244
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8340
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8-Hydroxy-5,6,7-trimethoxycoumarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
8-hydroxy-5,6,7-trimethoxycoumarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8-hydroxy-5,6,7-trimethoxycoumarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8-hydroxy-5,6,7-trimethoxycoumarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL465503
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL465503
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C12H12O6/c1-15-10-6-4-5-7(13)18-9(6)8(14)11(16-2)12(10)17-3/h4-5,14H,1-3H
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C12H12O6/c1-15-10-6-4-5-7(13)18-9(6)8(14)11(16-2)12(10)17-3/h4-5,14H,1-3H
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL465503InChI=1/C12H12O6/c1-15-10-6-4-5-7(13)18-9(6)8(14)11(16-2)12(10)17-3/h4-5,14H,1-3H
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013764
Npass
NPC26673
Tcmid
10785
Pub Chem
5323870
Tcmbank
TCMBANKIN047330
Etcm Ingredient
8-Hydroxy-5,6,7-trimethoxycoumarin
Itcmdb Generated
ITX-INGREDIENT-C83FA5A33747
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C12H12O6/c1-15-10-6-4-5-7(13)18-9(6)8(14)11(16-2)12(10)17-3/h4-5,14H,1-3H3
Mol Wt
252.222
Smiles
COC1=C(C(=C(C2=C1C=CC(=O)O2)O)OC)OC
Mol Log P
1.5244
In Ch Ikey
QGXDLWSOPOSJDE-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/10786.mol2
Reference
3088
Num Hdonors
1
Drug Likeness
0.834
Num Hacceptors
6
Isomeric Smiles
COC1=C(C(=C(C2=C1C=CC(=O)O2)O)OC)OC
Canonical Smiles
COC1=C(C(=C(C2=C1C=CC(=O)O2)O)OC)OC
Herb Alias Names
CHEMBL465503InChI=1/C12H12O6/c1-15-10-6-4-5-7(13)18-9(6)8(14)11(16-2)12(10)17-3/h4-5,14H,1-3H
Molecular Weight
252.060
Molecular Formula
C12H12O6
Molecular Formula
C12H12O6
Molecular Formula
C12H12O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.027
Quantitative Estimate Of Drug Likeness（Qed）
0.834