Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 45882
- Core Entity Id
- 88893
- Source Entity Count
- 1
- Preferred Name
- 6-Isobutyryl-5,7-dimethoxy-2,2-dimethylbenzopyran
- Name En
- Pubchem Id
- 637410
- Smiles Canonical
- CC(C)C(=O)C1=C(C=C2C(=C1OC)C=CC(O2)(C)C)OC
- Molecular Formula
- C17H22O4
- Molecular Weight
- 290.1500
- Inchikey
- TXAQIOZLMJJXGS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H22O4/c1-10(2)15(18)14-13(19-5)9-12-11(16(14)20-6)7-8-17(3,4)21-12/h7-10H,1-6H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.5000
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 44.8000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-Isobutyryl-5,7-dimethoxy-2,2-dimethylbenzopyran
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-Isobutyryl-5,7-dimethoxy-2,2-dimethylbenzopyran
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hypericum polyanthemum (Clusiaceae)
Role
TCM_name2
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Hypericum polyanthemum (Clusiaceae)
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN019835
Etcm Ingredient
6-Isobutyryl-5,7-dimethoxy-2,2-dimethylbenzopyran
Itcmdb Generated
ITX-INGREDIENT-4C0B1749FBBCITX-INGREDIENT-6CFCB38F808A
Attributes
Merged source attributes and domain-specific metadata.
Tcm Name
贯叶连翘
Tcm Name2
Hypericum polyanthemum (Clusiaceae)
Mol2 Path
/TCM_database/2007_3d_all/11294.mol2
Reference
5168
Molecular Weight
290.150
Molecular Formula
C17H22O4
Fda Maximum Daily Dose (Fdamdd)
0.026
Quantitative Estimate Of Drug Likeness（Qed）
0.793