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
- 48796
- Core Entity Id
- 91807
- Source Entity Count
- 1
- Preferred Name
- 7-Hydroxy-6-isobutyryl-5-methoxy-2,2-dimethylbenzopyran
- Name En
- Pubchem Id
- 10423575
- Smiles Canonical
- CC(C)C(=O)C1=C(C2=C(C=C1O)OC(C=C2)(C)C)OC
- Molecular Formula
- C16H20O4
- Molecular Weight
- 276.1400
- Inchikey
- JGLBGRDHLZINFL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H20O4/c1-9(2)14(18)13-11(17)8-12-10(15(13)19-5)6-7-16(3,4)20-12/h6-9,17H,1-5H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.7000
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 55.8000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-Hydroxy-6-isobutyryl-5-methoxy-2,2-dimethylbenzopyran
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-Hydroxy-6-isobutyryl-5-methoxy-2,2-dimethylbenzopyran
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN029561
Etcm Ingredient
7-Hydroxy-6-isobutyryl-5-methoxy-2,2-dimethylbenzopyran
Itcmdb Generated
ITX-INGREDIENT-568952E8FE46ITX-INGREDIENT-5F1E23A7F617
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/10240.mol2
Reference
5168
Molecular Weight
276.140
Molecular Formula
C16H20O4
Fda Maximum Daily Dose (Fdamdd)
0.055
Quantitative Estimate Of Drug Likeness（Qed）
0.859