Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 41139
- Core Entity Id
- 84150
- Source Entity Count
- 1
- Preferred Name
- AC5
- Name En
- Pubchem Id
- 162922797
- Smiles Canonical
- C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
- Molecular Formula
- C6H11NO2
- Molecular Weight
- 417.0000
- Inchikey
- GMBQZIIUCVWOCD-DSGQTALYSA-N
- Inchi
- InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22-,23+,24+,25+,26+,27-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 5.0000
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- Polar Surface Area
- 39.0000
- Molecular Volume
- 318.0000
- Alogp
- 5.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
AC5
Role
preferred
Source
TCMBank
Preferred
Yes
Name
ac5
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
薤白
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Allium chinense
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XIE BAI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
薤白Allium chinenseXIE BAI5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN003517
Etcm Ingredient
ac5
Itcmdb Generated
ITX-INGREDIENT-3B6CB55F8723ITX-INGREDIENT-F02355F9116E
Attributes
Merged source attributes and domain-specific metadata.
Alog P
5
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@]2(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])O
3)[C@]3([H])C4([H])[H])[C@]45[H])[C@@]5([H])C([H])([H])C6([H])[H])[C@]6([H])C([H])([H])[C@@]1([H])O[H]
37 Flag
37
C Count
27
N Count
0
O Count
3
P Count
0
S Count
0
Tcm Name
薤白
Tcm Name2
Allium chinense
Mol2 Path
/TCM_database/5.理气药(22-22)/薤白/structure/Allium chinense/AC5.mol2
Tcm Name En
XIE BAI
Level1 Name
5.理气药(22-22)
Num H Donors
1
Level1 Name En
qi-regulating medicinal
Num H Acceptors
3
Molecular Weight
129.080
Molecular Volume
318
Molecular Weight
417
Molecular Formula
C6H11NO2
Molecular Formula
C27H44O3
Num Rotatable Bonds
0
Molecular Polar Surface Area
39
Fda Maximum Daily Dose (Fdamdd)
0.059
Quantitative Estimate Of Drug Likeness（Qed）
0.536