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
- 20575
- Core Entity Id
- 26052
- Source Entity Count
- 1
- Preferred Name
- Gnemonoside e
- Name En
- Pubchem Id
- 11018178
- Smiles Canonical
- C1=CC(=CC=C1C=CC2=C3C(C(OC3=CC(=C2)O)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)C6=CC(=CC(=C6)O)O)OC7C(C(C(C(O7)CO)O)O)O
- Molecular Formula
- C40H42O16
- Molecular Weight
- 778.7600
- Inchikey
- ZYDYBBVQQUAKSD-DLSZBKKWSA-N
- Inchi
- InChI=1S/C40H42O16/c41-16-28-32(46)34(48)36(50)39(55-28)52-25-7-2-18(3-8-25)1-4-20-11-24(45)15-27-30(20)31(21-12-22(43)14-23(44)13-21)38(54-27)19-5-9-26(10-6-19)53-40-37(51)35(49)33(47)29(17-42)56-40/h1-15,28-29,31-51H,16-17H2/b4-1+/t28-,29-,31+,32-,33-,34+,35+,36-,37-,38-,39-,40-/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1/C=C/C2=C3[C@@H]([C@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC(=CC(=C6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.5968
- Num H Donors
- 11
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.0980
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gnemonoside E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gnemonoside e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gnemonoside e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
马来西亚买麻藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MA LAI XI YA MAI MA TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Spinach-like Jointfir
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-(4-((E)-2-((2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)-2,3-dihydro-1-benzofuran-4-yl)ethenyl)phenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[4-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-4-yl]ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
马来西亚买麻藤MA LAI XI YA MAI MA TENGSpinach-like Jointfir(2S,3R,4S,5S,6R)-2-(4-((E)-2-((2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)-2,3-dihydro-1-benzofuran-4-yl)ethenyl)phenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-[4-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-4-yl]ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028229
Npass
NPC180614
Tcmid
8874
Pub Chem
11018178
Tcmbank
TCMBANKIN039665
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C40H42O16/c41-16-28-32(46)34(48)36(50)39(55-28)52-25-7-2-18(3-8-25)1-4-20-11-24(45)15-27-30(20)31(21-12-22(43)14-23(44)13-21)38(54-27)19-5-9-26(10-6-19)53-40-37(51)35(49)33(47)29(17-42)56-40/h1-15,28-29,31-51H,16-17H2/b4-1+/t28-,29-,31+,32-,33-,34+,35+,36-,37-,38-,39-,40-/m1/s1
Mol Wt
778.7600000000006
Mol Log P
0.5968000000000013
In Ch Ikey
ZYDYBBVQQUAKSD-DLSZBKKWSA-N
Tcm Name
马来西亚买麻藤
Tcm Name2
MA LAI XI YA MAI MA TENG
Mol2 Path
/TCM_database/2007_3d_all/08875.mol2
Reference
4200
Num Hdonors
11
Tcm Name En
Spinach-like Jointfir
Drug Likeness
0.098
Num Hacceptors
16
Isomeric Smiles
C1=CC(=CC=C1/C=C/C2=C3[C@@H]([C@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC(=CC(=C6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
Canonical Smiles
C1=CC(=CC=C1C=CC2=C3C(C(OC3=CC(=C2)O)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)C6=CC(=CC(=C6)O)O)OC7C(C(C(C(O7)CO)O)O)O
Herb Alias Names
(2S,3R,4S,5S,6R)-2-[4-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-4-yl]ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-(4-((E)-2-((2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)-2,3-dihydro-1-benzofuran-4-yl)ethenyl)phenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular Weight
778.7 g/mol
Molecular Formula
C40H42O16
Num Rotatable Bonds
10