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
- 49098
- Core Entity Id
- 92109
- Source Entity Count
- 1
- Preferred Name
- 5-Hydroxy-6-isobutyryl-7-methoxy-2,2-dimethylbenzopyran
- Name En
- Pubchem Id
- 24739104
- Smiles Canonical
- CC(C)C(=O)C1=C(C=C2C(=C1O)C=CC(O2)(C)C)OC
- Molecular Formula
- C16H20O4
- Molecular Weight
- 276.1400
- Inchikey
- QXDFJEMZKUZXSJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H20O4/c1-9(2)14(17)13-12(19-5)8-11-10(15(13)18)6-7-16(3,4)20-11/h6-9,18H,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
5-Hydroxy-6-isobutyryl-7-methoxy-2,2-dimethylbenzopyran
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-Hydroxy-6-isobutyryl-7-methoxy-2,2-dimethylbenzopyran
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN030499
Etcm Ingredient
5-Hydroxy-6-isobutyryl-7-methoxy-2,2-dimethylbenzopyran
Itcmdb Generated
ITX-INGREDIENT-5214B6DC0646ITX-INGREDIENT-DF6E0F639C34
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/10239.mol2
Reference
5168
Molecular Weight
276.140
Molecular Formula
C16H20O4
Fda Maximum Daily Dose (Fdamdd)
0.052
Quantitative Estimate Of Drug Likeness（Qed）
0.859