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
- 13120
- Core Entity Id
- 17752
- Source Entity Count
- 1
- Preferred Name
- Buergeriside a1
- Name En
- Pubchem Id
- 10075559
- Smiles Canonical
- CC1C(C(C(C(O1)O)OC(=O)C)OC(=O)C=CC2=CC=C(C=C2)OC)OC(=O)C=CC3=CC=C(C=C3)OC
- Molecular Formula
- C28H30O10
- Molecular Weight
- 526.5380
- Inchikey
- ODLWVJASYLYINB-FPJKEJIASA-N
- Inchi
- InChI=1S/C28H30O10/c1-17-25(37-23(30)15-9-19-5-11-21(33-3)12-6-19)26(27(28(32)35-17)36-18(2)29)38-24(31)16-10-20-7-13-22(34-4)14-8-20/h5-17,25-28,32H,1-4H3/b15-9+,16-10+/t17-,25-,26+,27+,28+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)OC(=O)C)OC(=O)/C=C/C2=CC=C(C=C2)OC)OC(=O)/C=C/C3=CC=C(C=C3)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.9228
- Num H Donors
- 1
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.2960
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Buergeriside A1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Buergeriside A1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Buergeriside a1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Buergeriside a1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
备玄参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BEI XUAN SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Buerger Figwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
备玄参BEI XUAN SHENBuerger Figwort
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018973
Tcmid
2709
Pub Chem
10075559
Tcmbank
TCMBANKIN049134
Etcm Ingredient
Buergeriside A1
Itcmdb Generated
ITX-INGREDIENT-CF6C027FF201
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H30O10/c1-17-25(37-23(30)15-9-19-5-11-21(33-3)12-6-19)26(27(28(32)35-17)36-18(2)29)38-24(31)16-10-20-7-13-22(34-4)14-8-20/h5-17,25-28,32H,1-4H3/b15-9+,16-10+/t17-,25-,26+,27+,28+/m0/s1
Mol Wt
526.5380000000002
Mol Log P
2.922800000000001
In Ch Ikey
ODLWVJASYLYINB-FPJKEJIASA-N
Tcm Name
备玄参
Tcm Name2
BEI XUAN SHEN
Mol2 Path
/TCM_database/2007_3d_all/02709.mol2
Reference
3967
Num Hdonors
1
Tcm Name En
Buerger Figwort
Drug Likeness
0.296
Num Hacceptors
10
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)OC(=O)C)OC(=O)/C=C/C2=CC=C(C=C2)OC)OC(=O)/C=C/C3=CC=C(C=C3)OC
Canonical Smiles
CC1C(C(C(C(O1)O)OC(=O)C)OC(=O)C=CC2=CC=C(C=C2)OC)OC(=O)C=CC3=CC=C(C=C3)OC
Molecular Weight
526.180
Molecular Formula
C28H30O10
Molecular Formula
C28H30O10
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.017
Quantitative Estimate Of Drug Likeness（Qed）
0.296