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
- 49861
- Core Entity Id
- 92872
- Source Entity Count
- 1
- Preferred Name
- Ialibinone A
- Name En
- Pubchem Id
- 135465955
- Smiles Canonical
- CC(C)C(=O)C1=C(C23CC(C(C2CC(C1=O)(C3=O)C)(C)C)C(=C)C)O
- Molecular Formula
- C21H28O4
- Molecular Weight
- 344.2000
- Inchikey
- VPSKKVOYHJNEPR-ZOOUNPMNSA-N
- Inchi
- InChI=1S/C21H28O4/c1-10(2)12-8-21-13(19(12,5)6)9-20(7,18(21)25)16(23)14(17(21)24)15(22)11(3)4/h11-13,24H,1,8-9H2,2-7H3/t12-,13-,20-,21?/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.5000
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 71.4000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ialibinone A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ialibinone A
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN032951
Etcm Ingredient
Ialibinone A
Itcmdb Generated
ITX-INGREDIENT-36462D039A99ITX-INGREDIENT-EF1D9817666A
Attributes
Merged source attributes and domain-specific metadata.
Tcm Name
贯叶连翘
Tcm Name2
Hypericum papuanum (Clusiaceae)
Mol2 Path
/TCM_database/2007_3d_all/10929.mol2
Reference
5371
Molecular Weight
344.200
Molecular Formula
C21H28O4
Fda Maximum Daily Dose (Fdamdd)
0.780
Quantitative Estimate Of Drug Likeness（Qed）
0.582