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
- 33868
- Core Entity Id
- 40843
- Source Entity Count
- 1
- Preferred Name
- Stauntonine
- Name En
- Pubchem Id
- 11417946
- Smiles Canonical
- CC12CCC(CC1=CCC3C2CC=C4C5C(COC5(OC4OO)C)OC3=O)O
- Molecular Formula
- C21H28O7
- Molecular Weight
- 392.4480
- Inchikey
- RUHYVNDSXWCFOW-SYTHFRHLSA-N
- Inchi
- InChI=1S/C21H28O7/c1-20-8-7-12(22)9-11(20)3-4-13-15(20)6-5-14-17-16(26-18(13)23)10-25-21(17,2)27-19(14)28-24/h3,5,12-13,15-17,19,22,24H,4,6-10H2,1-2H3/b14-5+/t12-,13+,15-,16+,17?,19-,20-,21+/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2C/C=C\4/[C@@H](O[C@@]5(C4[C@@H](CO5)OC3=O)C)OO)O
- Cas Id
- Ob Score
- Mol Logp
- 2.5504
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3060
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Stauntonine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Stauntonine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Stauntonine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
柳叶白前
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LIU YE BAI QIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Willowleaf Swallowwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
柳叶白前LIU YE BAI QIANWillowleaf Swallowwort
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044722
Tcmid
20259
Pub Chem
11417946
Tcmbank
TCMBANKIN045926
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H28O7/c1-20-8-7-12(22)9-11(20)3-4-13-15(20)6-5-14-17-16(26-18(13)23)10-25-21(17,2)27-19(14)28-24/h3,5,12-13,15-17,19,22,24H,4,6-10H2,1-2H3/b14-5+/t12-,13+,15-,16+,17?,19-,20-,21+/m0/s1
Mol Wt
392.4480000000002
Mol Log P
2.5504
In Ch Ikey
RUHYVNDSXWCFOW-SYTHFRHLSA-N
Tcm Name
柳叶白前
Tcm Name2
LIU YE BAI QIAN
Mol2 Path
/TCM_database/2007_3d_all/20275.mol2
Reference
4077
Num Hdonors
2
Tcm Name En
Willowleaf Swallowwort
Drug Likeness
0.306
Num Hacceptors
7
Isomeric Smiles
C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2C/C=C\4/[C@@H](O[C@@]5(C4[C@@H](CO5)OC3=O)C)OO)O
Canonical Smiles
CC12CCC(CC1=CCC3C2CC=C4C5C(COC5(OC4OO)C)OC3=O)O
Molecular Formula
C21H28O7
Num Rotatable Bonds
1