Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 52214
- Core Entity Id
- 95225
- Source Entity Count
- 1
- Preferred Name
- Tuberoside
- Name En
- Pubchem Id
- 162960413
- Smiles Canonical
- C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@H]4CC[C@H]5C[C@@H](O[C@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@H](C)[C@H](O)[C@@H](O)[C@@H]7O)[C@H](O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)[C@H](O)C[C@]5(C)[C@@H]4CC[C@@]23C)O[C@@]12CC[C@H](CO)CO2
- Molecular Formula
- C45H74O18
- Molecular Weight
- 903.0000
- Inchikey
- VFFZTNVCORWDDD-IEZCTQAOSA-N
- Inchi
- InChI=1S/C45H74O18/c1-18-30-28(63-45(18)11-8-21(15-46)17-56-45)13-25-23-7-6-22-12-27(26(48)14-44(22,5)24(23)9-10-43(25,30)4)59-42-39(62-41-36(54)34(52)32(50)20(3)58-41)37(55)38(29(16-47)60-42)61-40-35(53)33(51)31(49)19(2)57-40/h18-42,46-55H,6-17H2,1-5H3/t18-,19-,20-,21-,22+,23+,24-,25+,26-,27-,28-,29-,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43-,44+,45+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -1.0000
- Num H Donors
- 10
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 8
- Drug Likeness
- Polar Surface Area
- 276.0000
- Molecular Volume
- 608.0000
- Alogp
- -1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tuberoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tuberoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
韮子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Allium tuberosum Rottl
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
韮子Allium tuberosum Rottl13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN044128
Etcm Ingredient
Tuberoside
Itcmdb Generated
ITX-INGREDIENT-68A598D578A6ITX-INGREDIENT-C6186E3776E0
Attributes
Merged source attributes and domain-specific metadata.
Alog P
-1
Smiles
C([H])([H])([H])[C@@]1([H])[C@@]2(OC([H])([H])[C@@]([H])(C([H])([H])O[H])C([H])([H])C2([H])[H])O[C@]([H])(C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5([H])[C@]3([H])C([H])([H
])C([H])([H])[C@]6([H])[C@]5(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@@]8([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])
[C@]8([H])O[H])[C@]([H])(O[H])[C@@]7([H])O[C@@]9([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]9([H])O[H])C6([H])[H])[C@@]14[H]
37 Flag
37
C Count
45
N Count
0
O Count
18
P Count
0
S Count
0
Tcm Name
韮子
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/韮子/structure/Tuberoside.mol2
Tcm Name En
Allium tuberosum Rottl
Level1 Name
13.补虚药(60-62)
Level2 Name
2.补阳药(22-23)
Num H Donors
10
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yang-tonifying medicinal
Num H Acceptors
18
Molecular Weight
902.490
Molecular Volume
608
Molecular Weight
903
Molecular Formula
C45H74O18
Molecular Formula
C45H74O18
Num Rotatable Bonds
8
Molecular Polar Surface Area
276
Fda Maximum Daily Dose (Fdamdd)
0.009
Quantitative Estimate Of Drug Likeness（Qed）
0.134