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
- 13341
- Core Entity Id
- 17997
- Source Entity Count
- 1
- Preferred Name
- Caeaslmin a
- Name En
- Pubchem Id
- 162927065
- Smiles Canonical
- CC(=O)O[C@H]1[C@@H]2OC(=O)[C@@H]3c4ccoc4C[C@H]([C@@H]23)[C@@]2(C)[C@@H](O)[C@@H](O)CC(C)(C)[C@@]12O
- Molecular Formula
- C22H28O8
- Molecular Weight
- 420.1800
- Inchikey
- PNGGBDIIVKKALA-QEHAXLKVSA-N
- Inchi
- InChI=1S/C22H28O8/c1-9(23)29-18-16-15-11(7-13-10(5-6-28-13)14(15)19(26)30-16)21(4)17(25)12(24)8-20(2,3)22(18,21)27/h5-6,11-12,14-18,24-25,27H,7-8H2,1-4H3/t11-,12+,14-,15-,16-,17+,18+,21+,22+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 0.9000
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 126.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Caeaslmin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Caeaslmin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Caeaslmin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Caeaslmin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
苦石莲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU SHI LIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Whiteflower Cacalia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
苦石莲KU SHI LIANWhiteflower Cacalia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019258
Tcmid
30706
Tcmbank
TCMBANKIN047156
Etcm Ingredient
Caeaslmin A
Itcmdb Generated
ITX-INGREDIENT-E44743A24997
Attributes
Merged source attributes and domain-specific metadata.
Smiles
[C@]1([H])(O[H])[C@]([H])(O[H])[C@](C([H])([H])[H])([C@@]2([H])[C@]([H])([C@@]([H])(c3c(oc([H])c3[H])C2([H])[H])C(=O)O4)[C@]4([H])[C@]5([H])OC(=O)C([H])([H])[H])[C@@]5(O[H])C(C([H])([H])[H])(C([H])([H
])[H])C1([H])[H]
Tcm Name
苦石莲
Tcm Name2
KU SHI LIAN
Mol2 Path
/TCM_database/2003_3d_all/1063.mol2
Reference
734
Tcm Name En
Whiteflower Cacalia
Molecular Weight
420.180
Molecular Formula
C22H28O8
Molecular Formula
C22H28O8
Molecular Formula
C22H28O8
Fda Maximum Daily Dose (Fdamdd)
0.371
Quantitative Estimate Of Drug Likeness（Qed）
0.573