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
- 20885
- Core Entity Id
- 26395
- Source Entity Count
- 1
- Preferred Name
- Gypeniside lii
- Name En
- Pubchem Id
- 163097167
- Smiles Canonical
- CC(C)=CCC[C@@](O)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C=O)CC[C@@H](O[C@H]4OC[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)[C@H]3CC[C@]12C
- Molecular Formula
- C47H78O18
- Molecular Weight
- 930.5200
- Inchikey
- XFPBYUCYWVUISN-GJPMHQQDSA-N
- Inchi
- InChI=1S/C47H78O18/c1-22(2)9-8-13-47(59,21-61-40-37(57)36(56)34(54)27(18-48)63-40)24-10-14-45(7)31(24)25(50)17-29-44(45,6)15-11-28-43(4,5)30(12-16-46(28,29)20-49)64-42-39(33(53)26(51)19-60-42)65-41-38(58)35(55)32(52)23(3)62-41/h9,20,23-42,48,50-59H,8,10-19,21H2,1-7H3/t23-,24-,25+,26-,27+,28+,29-,30+,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42+,44+,45+,46-,47+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 0.6000
- Num H Donors
- 11
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 13
- Drug Likeness
- Polar Surface Area
- 295.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gypeniside Lii
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gypeniside LII
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gypeniside LII
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gypeniside Lii
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gypeniside lii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gypeniside lii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
绞股蓝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIAO GU LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
FiveIeaf Gynostemma
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
绞股蓝JIAO GU LANFiveIeaf Gynostemma
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028606
Tcmid
25605
Sym Map
SMIT24340
Tcmbank
TCMBANKIN037647
Etcm Ingredient
Gypeniside LII
Itcmdb Generated
ITX-INGREDIENT-D3CD787A9AE5ITX-INGREDIENT-FE49CF7DCD11
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Smiles
C1([H])([H])C([H])([H])[C@@](C([H])=O)([C@@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]([H])([C@@]([H])([C@](O[H])(C([H])([H])O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])
O[H])O2)C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C([H])([H])C3([H])[H])[C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]5([H])C(C([H])([H])[H])(C([H])([H])
[H])[C@]1([H])O[C@]6([H])[C@]([H])(O[C@@]7([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O7)[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])O6
Version
v2
Suppress
0
Tcm Name
绞股蓝
Tcm Name2
JIAO GU LAN
Mol2 Path
/TCM_database/2003_3d_all/3621.mol2
Reference
2
Tcm Name En
FiveIeaf Gynostemma
Molecular Weight
930.520
Molecular Formula
C47H78O18
Molecular Formula
C47H78O18
Molecular Formula
C47H78O18
Fda Maximum Daily Dose (Fdamdd)
0.510
Quantitative Estimate Of Drug Likeness（Qed）
0.065