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: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2550
- Core Entity Id
- 6022
- Source Entity Count
- 1
- Preferred Name
- Cynanuriculoside a
- Name En
- Pubchem Id
- 162908950
- Smiles Canonical
- CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]3(CC(C)=O)[C@@H](O)CC[C@@]34O)C2)O[C@H](C)[C@@H]1O[C@H]1C[C@@H](OC)[C@@H](O[C@H]2C[C@@H](OC)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1
- Molecular Formula
- C55H88O21
- Molecular Weight
- 1085.4300
- Inchikey
- MNURTRJXIWQLLV-QKRIYJMESA-N
- Inchi
- InChI=1S/C55H88O21/c1-26(2)27(3)18-41(59)73-40-23-38-52(8)15-13-33(19-32(52)12-16-54(38,63)55(64)17-14-39(58)53(40,55)24-28(4)57)71-42-20-34(65-9)48(29(5)68-42)74-43-21-35(66-10)49(30(6)69-43)75-44-22-36(67-11)50(31(7)70-44)76-51-47(62)46(61)45(60)37(25-56)72-51/h12,18,26,29-31,33-40,42-51,56,58,60-64H,13-17,19-25H2,1-11H3/b27-18+/t29-,30-,31-,33+,34-,35-,36-,37-,38-,39+,40-,42+,43+,44+,45-,46+,47-,48+,49+,50+,51+,52+,53+,54+,55-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- 14.9228
- Mol Logp
- 1.6000
- Num H Donors
- 7
- Num H Acceptors
- 21
- Num Rotatable Bonds
- 18
- Drug Likeness
- Polar Surface Area
- 287.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cynanuriculoside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cynanuriculoside A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cynanuriculoside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cynanuriculoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cynanuriculoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
耳叶牛皮消
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ER YE NIU PI XIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
AuricuIate SwaIIowwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
cynanuriculoside a
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
耳叶牛皮消ER YE NIU PI XIAOAuricuIate SwaIIowwort
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022445
Tcmid
26058
Tcmsp
MOL002503
Sym Map
SMIT04724SMIT19017
Tcmbank
TCMBANKIN040054
Etcm Ingredient
Cynanuriculoside A
Itcmdb Generated
ITX-INGREDIENT-FE808925D64B
Attributes
Merged source attributes and domain-specific metadata.
Smiles
[C@@]1([H])(O[C@@]2([H])C([H])([H])[C@@]([H])(OC([H])([H])[H])[C@@]([H])(O[C@@]3([H])C([H])([H])[C@@]([H])(OC([H])([H])[H])[C@@]([H])(O[C@@]4([H])C([H])([H])[C@@]([H])(OC([H])([H])[H])[C@@]([H])(O[C@@
]5([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O5)[C@@]([H])(C([H])([H])[H])O4)[C@@]([H])(C([H])([H])[H])O3)[C@@]([H])(C([H])([H])[H])O2)C([H])([H])C([H])([H])[C@@]6(C
([H])([H])[H])C(=C([H])C([H])([H])[C@]7(O[H])[C@]6([H])C([H])([H])[C@@]([H])(OC(=O)\C([H])=C(/C([H])([H])[H])\C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([C@@]([H])(O[H])C([H])([H])C8([H])[H])(C([H])([
H])C(=O)C([H])([H])[H])[C@@]78O[H])C1([H])[H]
Version
v1,v2
Ob Score
14.92278914.9227890614.923
Suppress
1
Tcm Name
耳叶牛皮消
Tcm Name2
ER YE NIU PI XIAO
Mol2 Path
/TCM_database/2003_3d_all/1862.mol2
Reference
852
Tcm Name En
AuricuIate SwaIIowwort
Molecule Weight
1085.43
Molecular Weight
1084.580
Molecular Weight
1085.43
Molecular Formula
C55H88O21
Molecular Formula
C55H88O21
Link Ingredient Id
4724.0
Fda Maximum Daily Dose (Fdamdd)
0.960
Quantitative Estimate Of Drug Likeness（Qed）
0.063