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
- 20563
- Core Entity Id
- 26039
- Source Entity Count
- 1
- Preferred Name
- Gmephiloside
- Name En
- Pubchem Id
- 101059214
- Smiles Canonical
- CC1C(CC2C1C(OC=C2C(=O)OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O
- Molecular Formula
- C22H34O15
- Molecular Weight
- 538.4990
- Inchikey
- CURGPBCXJSCUJA-NCJCWINCSA-N
- Inchi
- InChI=1S/C22H34O15/c1-6-9(25)2-7-8(19(32)36-21-17(30)15(28)13(26)10(3-23)34-21)5-33-20(12(6)7)37-22-18(31)16(29)14(27)11(4-24)35-22/h5-7,9-18,20-31H,2-4H2,1H3/t6-,7-,9+,10-,11-,12-,13-,14-,15+,16+,17-,18-,20+,21+,22+/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -4.9807
- Num H Donors
- 9
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gmephiloside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gmephiloside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gmephiloside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
gmephiloside
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028217
Npass
NPC222928
Tcmid
8863
Pub Chem
101059214
Tcmbank
TCMBANKIN046540
Etcm Ingredient
Gmephiloside
Itcmdb Generated
ITX-INGREDIENT-838FAFB1DC89
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H34O15/c1-6-9(25)2-7-8(19(32)36-21-17(30)15(28)13(26)10(3-23)34-21)5-33-20(12(6)7)37-22-18(31)16(29)14(27)11(4-24)35-22/h5-7,9-18,20-31H,2-4H2,1H3/t6-,7-,9+,10-,11-,12-,13-,14-,15+,16+,17-,18-,20+,21+,22+/m1/s1
Mol Wt
538.4990000000003
Smiles
CC1C(CC2C1C(OC=C2C(=O)OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O
Mol Log P
-4.980699999999991
In Ch Ikey
CURGPBCXJSCUJA-NCJCWINCSA-N
Mol2 Path
/TCM_database/2007_3d_all/08864.mol2
Reference
3954
Num Hdonors
9
Drug Likeness
0.144
Num Hacceptors
15
Isomeric Smiles
C[C@@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Canonical Smiles
CC1C(CC2C1C(OC=C2C(=O)OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O
Molecular Weight
538.190
Molecular Weight
538.5 g/mol
Molecular Formula
C22H34O15
Molecular Formula
C22H34O15
Molecular Formula
C22H34O15
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.003
Quantitative Estimate Of Drug Likeness（Qed）
0.144