Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 42478
- Core Entity Id
- 85489
- Source Entity Count
- 1
- Preferred Name
- AC1
- Name En
- Pubchem Id
- 162893341
- Smiles Canonical
- C[C@@H](CO)CC[C@]1(O)O[C@H]2C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C
- Molecular Formula
- C13H23NO8
- Molecular Weight
- 435.0000
- Inchikey
- BLAWZIKKZHLPBD-JSHDZXQTSA-N
- Inchi
- InChI=1S/C27H46O4/c1-16(15-28)7-12-27(30)17(2)24-23(31-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-30H,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
- 4.0000
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 70.0000
- Molecular Volume
- 330.0000
- Alogp
- 4.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
AC1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
ac1
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
TCMBANKIN008107
Etcm Ingredient
ac1
Itcmdb Generated
ITX-INGREDIENT-4304D772E00FITX-INGREDIENT-9A48DC7BCEE2
Attributes
Merged source attributes and domain-specific metadata.
Alog P
4
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@](O[H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])(
[H])O[H])O2)[C@]2([H])C3([H])[H])[C@]34[H])[C@@]4([H])C([H])([H])C5([H])[H])[C@]5([H])C([H])([H])[C@@]1([H])O[H]
37 Flag
37
C Count
27
N Count
0
O Count
4
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/AC1.mol2
Tcm Name En
XIE BAI
Level1 Name
5.理气药(22-22)
Num H Donors
3
Level1 Name En
qi-regulating medicinal
Num H Acceptors
4
Molecular Weight
321.140
Molecular Volume
330
Molecular Weight
435
Molecular Formula
C13H23NO8
Molecular Formula
C27H46O4
Num Rotatable Bonds
4
Molecular Polar Surface Area
70
Fda Maximum Daily Dose (Fdamdd)
0.035
Quantitative Estimate Of Drug Likeness（Qed）
0.241