Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28082
- Core Entity Id
- 34399
- Source Entity Count
- 1
- Preferred Name
- Nuezhengalaside
- Name En
- Pubchem Id
- 11968803
- Smiles Canonical
- CCCC1C(=COC(C1=CC)OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC
- Molecular Formula
- C18H28O9
- Molecular Weight
- 388.4130
- Inchikey
- SDKGJLREAMABGO-BSXPSEOHSA-N
- Inchi
- InChI=1S/C18H28O9/c1-4-6-10-9(5-2)17(25-8-11(10)16(23)24-3)27-18-15(22)14(21)13(20)12(7-19)26-18/h5,8,10,12-15,17-22H,4,6-7H2,1-3H3/b9-5+/t10?,12-,13+,14+,15+,17?,18+/m1/s1
- Isomeric Smiles
- CCCC\1C(=COC(/C1=C/C)O[C@H]2[C@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)OC
- Cas Id
- 206275-18-5
- Ob Score
- 3.6266
- Mol Logp
- -0.4213
- Num H Donors
- 4
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3530
- Polar Surface Area
- 135.0000
- Molecular Volume
- 261.0000
- Alogp
- 0.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nuezhengalaside_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Nuezhengalaside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nuezhengalaside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nuezhengalaside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nuezhengalaside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nuezhengalaside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Nuezhengalaside_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nuezhengalaside_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nuezhengalaside_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Nuezhengalaside_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
nuezhengalaside
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Nuezhengalaside_Qt
Cross References
Trusted external identifiers retained for this final record.
Cas
206275-18-5
Herb
HBIN037581HBIN037582
Npass
NPC158300
Tcmid
15856
Tcmsp
MOL005167MOL005168
Sym Map
SMIT06966SMIT06967
Pub Chem
11968803
Tcmbank
TCMBANKIN010357TCMBANKIN048268
Etcm Ingredient
Nuezhengalaside
Itcmdb Generated
ITX-INGREDIENT-F1F05D51A84E
Attributes
Merged source attributes and domain-specific metadata.
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
0
In Ch I
InChI=1S/C18H28O9/c1-4-6-10-9(5-2)17(25-8-11(10)16(23)24-3)27-18-15(22)14(21)13(20)12(7-19)26-18/h5,8,10,12-15,17-22H,4,6-7H2,1-3H3/b9-5+/t10?,12-,13+,14+,15+,17?,18+/m1/s1
Mol Wt
388.4130000000001
Cas Id
206275-18-5
Smiles
CCCC1C(=COC(C1=CC)OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC
37 Flag
37
C Count
18
Mol Log P
-0.4212999999999998
N Count
0
O Count
9
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
SDKGJLREAMABGO-BSXPSEOHSA-N
Ob Score
3.6265945123.6265953.6276.0199656.0199654676.02
Suppress
0
Mol2 Path
/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/女贞子/3D/nuezhengalaside.mol2
Num Hdonors
4
Num H Donors
4
Drug Likeness
0.353
Num Hacceptors
9
Isomeric Smiles
CCCC\1C(=COC(/C1=C/C)O[C@H]2[C@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)OC
Molecule Weight
226.3388.46
Num H Acceptors
9
Canonical Smiles
CCCC1C(=COC(C1=CC)OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC
Molecular Weight
388.170
Molecular Volume
261
Molecular Weight
388.41
Molecule Formula
C18H28O9
Molecular Formula
C18H28O9
Molecular Formula
C18H28O9
Molecular Formula
C18H28O9
Num Rotatable Bonds
6
Num Rotatable Bonds
7
Molecular Polar Surface Area
135
Fda Maximum Daily Dose (Fdamdd)
0.170
Quantitative Estimate Of Drug Likeness（Qed）
0.353