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: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13121
- Core Entity Id
- 17753
- Source Entity Count
- 1
- Preferred Name
- Buergeriside b1
- Name En
- Pubchem Id
- 10361523
- Smiles Canonical
- CC1C(C(C(C(O1)O)OC(=O)C)OC(=O)C=CC2=CC=C(C=C2)OC)O
- Molecular Formula
- C18H22O8
- Molecular Weight
- 366.3660
- Inchikey
- IYUGFXZFXCANKO-AHPANDBYSA-N
- Inchi
- InChI=1S/C18H22O8/c1-10-15(21)16(17(18(22)24-10)25-11(2)19)26-14(20)9-6-12-4-7-13(23-3)8-5-12/h4-10,15-18,21-22H,1-3H3/b9-6-/t10-,15-,16+,17+,18+/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)O
- Cas Id
- Ob Score
- Mol Logp
- 0.6499
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Buergeriside B1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Buergeriside b1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Buergeriside b1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
buergeriside b1
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018974
Tcmid
2710
Pub Chem
10361523
Tcmbank
TCMBANKIN045756
Etcm Ingredient
Buergeriside B1
Itcmdb Generated
ITX-INGREDIENT-59178B7D5630
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H22O8/c1-10-15(21)16(17(18(22)24-10)25-11(2)19)26-14(20)9-6-12-4-7-13(23-3)8-5-12/h4-10,15-18,21-22H,1-3H3/b9-6-/t10-,15-,16+,17+,18+/m0/s1
Mol Wt
366.366
Smiles
CC1C(C(C(C(O1)O)OC(=O)C)OC(=O)C=CC2=CC=C(C=C2)OC)O
Mol Log P
0.6498999999999997
In Ch Ikey
IYUGFXZFXCANKO-AHPANDBYSA-N
Mol2 Path
/TCM_database/2007_3d_all/02710.mol2
Reference
3967
Num Hdonors
2
Drug Likeness
0.577
Num Hacceptors
8
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)O
Canonical Smiles
CC1C(C(C(C(O1)O)OC(=O)C)OC(=O)C=CC2=CC=C(C=C2)OC)O
Molecular Weight
366.130
Molecular Formula
C18H22O8
Molecular Formula
C18H22O8
Molecular Formula
C18H22O8
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.033
Quantitative Estimate Of Drug Likeness（Qed）
0.577