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
- 30558
- Core Entity Id
- 37152
- Source Entity Count
- 1
- Preferred Name
- Pratialin a
- Name En
- Pubchem Id
- 101244070
- Smiles Canonical
- CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(CCC=CCO)C(C#CC#CC=C)O)O)O)O)O)O)O
- Molecular Formula
- C25H36O12
- Molecular Weight
- 528.5510
- Inchikey
- ZDOAYZBNRWOUKG-URAKPSEDSA-N
- Inchi
- InChI=1S/C25H36O12/c1-3-4-5-7-10-15(27)16(11-8-6-9-12-26)36-25-23(33)21(31)19(29)17(37-25)13-34-24-22(32)20(30)18(28)14(2)35-24/h3,6,9,14-33H,1,8,11-13H2,2H3/b9-6+/t14-,15?,16?,17+,18-,19+,20+,21-,22+,23+,24+,25+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(CC/C=C/CO)C(C#CC#CC=C)O)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -3.0943
- Num H Donors
- 8
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1050
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pratialin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pratialin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pratialin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
铜锤玉带草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TONG CHUI YU DAI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Pratia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
铜锤玉带草TONG CHUI YU DAI CAOCommon Pratia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040659
Tcmid
17752
Pub Chem
101244070
Tcmbank
TCMBANKIN047382
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H36O12/c1-3-4-5-7-10-15(27)16(11-8-6-9-12-26)36-25-23(33)21(31)19(29)17(37-25)13-34-24-22(32)20(30)18(28)14(2)35-24/h3,6,9,14-33H,1,8,11-13H2,2H3/b9-6+/t14-,15?,16?,17+,18-,19+,20+,21-,22+,23+,24+,25+/m0/s1
Mol Wt
528.5510000000003
Mol Log P
-3.094299999999995
In Ch Ikey
ZDOAYZBNRWOUKG-URAKPSEDSA-N
Tcm Name
铜锤玉带草
Tcm Name2
TONG CHUI YU DAI CAO
Mol2 Path
/TCM_database/2007_3d_all/17766.mol2
Reference
3362
Num Hdonors
8
Tcm Name En
Common Pratia
Drug Likeness
0.105
Num Hacceptors
12
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(CC/C=C/CO)C(C#CC#CC=C)O)O)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(CCC=CCO)C(C#CC#CC=C)O)O)O)O)O)O)O
Molecular Weight
528.5 g/mol
Molecular Formula
C25H36O12
Num Rotatable Bonds
10