Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5989
- Core Entity Id
- 9841
- Source Entity Count
- 1
- Preferred Name
- 4h-xanthalongin
- Name En
- Pubchem Id
- 26183548
- Smiles Canonical
- CC1CC2C(CC=C1CCC(C)O)C(=C)C(=O)O2
- Molecular Formula
- C15H22O3
- Molecular Weight
- 250.3380
- Inchikey
- KQEADOUDJYBGFC-DUBDDPSESA-N
- Inchi
- InChI=1S/C15H22O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9-10,13-14,16H,3-5,7-8H2,1-2H3/t9-,10-,13+,14+/m0/s1
- Isomeric Smiles
- C[C@H]1C[C@@H]2[C@H](CC=C1CC[C@H](C)O)C(=C)C(=O)O2
- Cas Id
- Ob Score
- Mol Logp
- 2.6015
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4760
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4H-Xanthalongin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4H-Xanthalongin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4H-Xanthalongin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4H-Xanthalongin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4h-xanthalongin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4h-xanthalongin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
金沸草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIN FEI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Inula
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
金沸草JIN FEI CAOJapanese Inula
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010422
Tcmid
22731
Sym Map
SMIT18232
Pub Chem
26183548
Tcmbank
TCMBANKIN043211
Etcm Ingredient
4H-Xanthalongin
Itcmdb Generated
ITX-INGREDIENT-89BFF6333A62
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H22O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9-10,13-14,16H,3-5,7-8H2,1-2H3/t9-,10-,13+,14+/m0/s1
Mol Wt
250.338
Mol Log P
2.601500000000001
Version
v1,v2
In Ch Ikey
KQEADOUDJYBGFC-DUBDDPSESA-N
Suppress
0
Tcm Name
金沸草
Tcm Name2
JIN FEI CAO
Mol2 Path
/TCM_database/2007_3d_all/22747.mol2
Reference
5422
Num Hdonors
1
Tcm Name En
Japanese Inula
Drug Likeness
0.476
Num Hacceptors
3
Isomeric Smiles
C[C@H]1C[C@@H]2[C@H](CC=C1CC[C@H](C)O)C(=C)C(=O)O2
Canonical Smiles
CC1CC2C(CC=C1CCC(C)O)C(=C)C(=O)O2
Molecular Weight
250.160
Molecular Formula
C15H22O3
Molecular Formula
C15H22O3
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.923
Quantitative Estimate Of Drug Likeness（Qed）
0.476