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
- 23035
- Core Entity Id
- 28792
- Source Entity Count
- 1
- Preferred Name
- Isotaifine
- Name En
- Pubchem Id
- 86029253
- Smiles Canonical
- CCN1C2=C(C=CC=C2OC)C(=O)C3=C1OC=C3
- Molecular Formula
- C14H13NO3
- Molecular Weight
- 243.2620
- Inchikey
- NYRFIEXUGCQNIN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H13NO3/c1-3-15-12-9(5-4-6-11(12)17-2)13(16)10-7-8-18-14(10)15/h4-8H,3H2,1-2H3
- Isomeric Smiles
- CCN1C2=C(C=CC=C2OC)C(=O)C3=C1OC=C3
- Cas Id
- Ob Score
- Mol Logp
- 2.7762
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6950
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isotaifine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isotaifine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isotaifine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
穗状云想
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SUI ZHUANG YUN XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Syrian Rue*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
穗状云想SUI ZHUANG YUN XIANGSyrian Rue*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031282
Tcmid
11724
Pub Chem
86029253
Tcmbank
TCMBANKIN040854
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C14H13NO3/c1-3-15-12-9(5-4-6-11(12)17-2)13(16)10-7-8-18-14(10)15/h4-8H,3H2,1-2H3
Mol Wt
243.2619999999999
Mol Log P
2.776200000000001
In Ch Ikey
NYRFIEXUGCQNIN-UHFFFAOYSA-N
Tcm Name
穗状云想
Tcm Name2
SUI ZHUANG YUN XIANG
Mol2 Path
/TCM_database/2007_3d_all/11727.mol2
Reference
1521
Num Hdonors
0
Tcm Name En
Syrian Rue*
Drug Likeness
0.695
Num Hacceptors
4
Isomeric Smiles
CCN1C2=C(C=CC=C2OC)C(=O)C3=C1OC=C3
Canonical Smiles
CCN1C2=C(C=CC=C2OC)C(=O)C3=C1OC=C3
Molecular Formula
C14H13NO3
Num Rotatable Bonds
2