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
- 11938
- Core Entity Id
- 16437
- Source Entity Count
- 1
- Preferred Name
- Bacopaside a
- Name En
- Pubchem Id
- 11079173
- Smiles Canonical
- CCCCCC(C=C)OC1C(C(C(C(O1)COS(=O)(=O)O)O)O)O
- Molecular Formula
- C14H26O9S
- Molecular Weight
- 370.4200
- Inchikey
- RWMUHOYQLHWQKA-MXNNCRBYSA-N
- Inchi
- InChI=1S/C14H26O9S/c1-3-5-6-7-9(4-2)22-14-13(17)12(16)11(15)10(23-14)8-21-24(18,19)20/h4,9-17H,2-3,5-8H2,1H3,(H,18,19,20)/t9?,10-,11-,12+,13-,14-/m1/s1
- Isomeric Smiles
- CCCCCC(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.2351
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.2330
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bacopaside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Bacopaside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bacopaside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
bacopaside a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017492
Tcmid
2084
Pub Chem
11079173
Tcmbank
TCMBANKIN039409
Etcm Ingredient
Bacopaside A
Itcmdb Generated
ITX-INGREDIENT-E453128510EA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C14H26O9S/c1-3-5-6-7-9(4-2)22-14-13(17)12(16)11(15)10(23-14)8-21-24(18,19)20/h4,9-17H,2-3,5-8H2,1H3,(H,18,19,20)/t9?,10-,11-,12+,13-,14-/m1/s1
Mol Wt
370.4200000000001
Smiles
CCCCCC(C=C)OC1C(C(C(C(O1)COS(=O)(=O)O)O)O)O
Mol Log P
-0.2350999999999993
In Ch Ikey
RWMUHOYQLHWQKA-MXNNCRBYSA-N
Mol2 Path
/TCM_database/2007_3d_all/02084.mol2
Reference
4664
Num Hdonors
4
Drug Likeness
0.233
Num Hacceptors
8
Isomeric Smiles
CCCCCC(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O)O)O
Canonical Smiles
CCCCCC(C=C)OC1C(C(C(C(O1)COS(=O)(=O)O)O)O)O
Molecular Weight
370.130
Molecular Weight
370.42 g/mol
Molecular Formula
C14H26O9S
Molecular Formula
C14H26O9S
Molecular Formula
C14H26O9S
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.918
Quantitative Estimate Of Drug Likeness（Qed）
0.233