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
- 4291
- Core Entity Id
- 7957
- Source Entity Count
- 1
- Preferred Name
- 3-deoxybidensyneoside b
- Name En
- Pubchem Id
- 9923364
- Smiles Canonical
- C(CC#CC#CC=CCO)COC1C(C(C(C(O1)CO)O)O)O
- Molecular Formula
- C16H22O7
- Molecular Weight
- 326.3450
- Inchikey
- ZAHYJZSMWIWHDJ-CUVLSRRSSA-N
- Inchi
- InChI=1S/C16H22O7/c17-9-7-5-3-1-2-4-6-8-10-22-16-15(21)14(20)13(19)12(11-18)23-16/h5,7,12-21H,6,8-11H2/b7-5+/t12-,13-,14+,15-,16-/m1/s1
- Isomeric Smiles
- C(CC#CC#C/C=C/CO)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.8616
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2870
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Deoxybidensyneoside B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-Deoxybidensyneoside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-deoxybidensyneoside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-deoxybidensyneoside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
小花鬼针
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAO HUA GUI ZHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Smallflower Beggarticks
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
小花鬼针XIAO HUA GUI ZHENSmallflower Beggarticks
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008430
Tcmid
23605154
Pub Chem
9923364
Tcmbank
TCMBANKIN000643
Etcm Ingredient
3-Deoxybidensyneoside B
Itcmdb Generated
ITX-INGREDIENT-08E1ED6B4701ITX-INGREDIENT-64BF1E2C0FA3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H22O7/c17-9-7-5-3-1-2-4-6-8-10-22-16-15(21)14(20)13(19)12(11-18)23-16/h5,7,12-21H,6,8-11H2/b7-5+/t12-,13-,14+,15-,16-/m1/s1
Mol Wt
326.345
Mol Log P
-1.8616
In Ch Ikey
ZAHYJZSMWIWHDJ-CUVLSRRSSA-N
Tcm Name
小花鬼针
Tcm Name2
XIAO HUA GUI ZHEN
Mol2 Path
/TCM_database/2007_3d_all/05155.mol2
Reference
4105
Num Hdonors
5
Tcm Name En
Smallflower Beggarticks
Drug Likeness
0.287
Num Hacceptors
7
Isomeric Smiles
C(CC#CC#C/C=C/CO)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Canonical Smiles
C(CC#CC#CC=CCO)COC1C(C(C(C(O1)CO)O)O)O
Molecular Weight
326.140
Molecular Formula
C16H22O7
Molecular Formula
C16H22O7
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.287