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
- 22903
- Core Entity Id
- 28643
- Source Entity Count
- 1
- Preferred Name
- Isoretrohoustine
- Name En
- Pubchem Id
- 102019615
- Smiles Canonical
- CC(C)C(C)(C(=O)OCC1CCN2C1C(=CC2)CO)O
- Molecular Formula
- C15H25NO4
- Molecular Weight
- 283.3680
- Inchikey
- SGQBWHHTTFQKAN-GUTXKFCHSA-N
- Inchi
- InChI=1S/C15H25NO4/c1-10(2)15(3,19)14(18)20-9-12-5-7-16-6-4-11(8-17)13(12)16/h4,10,12-13,17,19H,5-9H2,1-3H3/t12-,13+,15-/m0/s1
- Isomeric Smiles
- CC(C)[C@@](C)(C(=O)OC[C@@H]1CCN2[C@@H]1C(=CC2)CO)O
- Cas Id
- Ob Score
- Mol Logp
- 0.5594
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5700
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoretrohoustine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoretrohoustine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isoretrohoustine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
熊耳草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIONG ER CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Mexican Ageratum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
熊耳草XIONG ER CAOMexican Ageratum
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031112
Tcmid
11644
Pub Chem
102019615
Tcmbank
TCMBANKIN042104
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H25NO4/c1-10(2)15(3,19)14(18)20-9-12-5-7-16-6-4-11(8-17)13(12)16/h4,10,12-13,17,19H,5-9H2,1-3H3/t12-,13+,15-/m0/s1
Mol Wt
283.3679999999999
Mol Log P
0.5593999999999999
In Ch Ikey
SGQBWHHTTFQKAN-GUTXKFCHSA-N
Tcm Name
熊耳草
Tcm Name2
XIONG ER CAO
Mol2 Path
/TCM_database/2007_3d_all/11647.mol2
Reference
5173
Num Hdonors
2
Tcm Name En
Mexican Ageratum
Drug Likeness
0.57
Num Hacceptors
5
Isomeric Smiles
CC(C)[C@@](C)(C(=O)OC[C@@H]1CCN2[C@@H]1C(=CC2)CO)O
Canonical Smiles
CC(C)C(C)(C(=O)OCC1CCN2C1C(=CC2)CO)O
Molecular Weight
283.36 g/mol
Molecular Formula
C15H25NO4
Num Rotatable Bonds
5