Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25786
- Core Entity Id
- 31857
- Source Entity Count
- 1
- Preferred Name
- Melampyroside
- Name En
- Pubchem Id
- 180531
- Smiles Canonical
- C1=CC=C(C=C1)C(=O)OCC2=CC(C3C2C(OC=C3)OC4C(C(C(C(O4)CO)O)O)O)O
- Molecular Formula
- C22H26O10
- Molecular Weight
- 450.4400
- Inchikey
- NYNUGFOKJKFILZ-HKKMPEBQSA-N
- Inchi
- InChI=1S/C22H26O10/c23-11-22(28)18(26)16(24)17(25)21(32-22)31-20-15-12(8-9-29-20)6-7-14(15)10-30-19(27)13-4-2-1-3-5-13/h1-5,7-9,12,15-18,20-21,23-26,28H,6,10-11H2/t12-,15+,16-,17-,18+,20?,21+,22+/m1/s1
- Isomeric Smiles
- C1C=C([C@@H]2[C@H]1C=COC2O[C@@H]3[C@@H]([C@H]([C@@H]([C@@](O3)(CO)O)O)O)O)COC(=O)C4=CC=CC=C4
- Cas Id
- 55785-60-9
- Ob Score
- 29.0596
- Mol Logp
- -0.5876
- Num H Donors
- 5
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2810
- Polar Surface Area
- 155.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Melampyroside_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Melampyroside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Melampyroside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Melampyroside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Melampyroside_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Melampyroside_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Melampyroside_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
melampyroside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
melampyroside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
melampyroside_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((1R,6S)-2-((2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3-oxabicyclo(4.3.0)nona-4,8-dien-9-yl)methyl benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
((1R,6S)-2-((2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3-oxabicyclo(4.3.0)nona-4,8-dien-9-yl)methyl benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
55785-60-9
Role
alias
Source
HERB_v2
Preferred
No
Name
55785-60-9
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Melampyroside_Qt((1R,6S)-2-((2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3-oxabicyclo(4.3.0)nona-4,8-dien-9-yl)methyl benzoate55785-60-9
Cross References
Trusted external identifiers retained for this final record.
Cas
55785-60-9
Herb
HBIN034652HBIN034653
Npass
NPC288485
Tcmid
13649
Tcmsp
MOL007783MOL007784
Sym Map
SMIT09158SMIT09159
Pub Chem
180531
Tcmbank
TCMBANKIN013295TCMBANKIN025327
Etcm Ingredient
melampyroside
Itcmdb Generated
ITX-INGREDIENT-E512143D36C4
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C22H26O10/c23-11-22(28)18(26)16(24)17(25)21(32-22)31-20-15-12(8-9-29-20)6-7-14(15)10-30-19(27)13-4-2-1-3-5-13/h1-5,7-9,12,15-18,20-21,23-26,28H,6,10-11H2/t12-,15+,16-,17-,18+,20?,21+,22+/m1/s1
Mol Wt
450.4400000000002
Cas Id
55785-60-9
Smiles
C1=CC=C(C=C1)C(=O)OCC2=CC(C3C2C(OC=C3)OC4C(C(C(C(O4)CO)O)O)O)O
Mol Log P
-0.5875999999999992
Version
v1,v2
In Ch Ikey
NYNUGFOKJKFILZ-HKKMPEBQSA-N
Ob Score
29.0596246229.05962529.0657.49657.4963135257.496314
Suppress
0
Num Hdonors
5
Drug Likeness
0.281
Num Hacceptors
10
Isomeric Smiles
C1C=C([C@@H]2[C@H]1C=COC2O[C@@H]3[C@@H]([C@H]([C@@H]([C@@](O3)(CO)O)O)O)O)COC(=O)C4=CC=CC=C4
Molecule Weight
272.32450.48
Canonical Smiles
C1C=C(C2C1C=COC2OC3C(C(C(C(O3)(CO)O)O)O)O)COC(=O)C4=CC=CC=C4
Herb Alias Names
55785-60-9((1R,6S)-2-((2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3-oxabicyclo(4.3.0)nona-4,8-dien-9-yl)methyl benzoate
Molecular Weight
612.210
Molecular Weight
450.44
Molecular Formula
C28H36O15
Molecular Formula
C22H26O10
Molecular Formula
C22H26O10
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.038
Quantitative Estimate Of Drug Likeness（Qed）
0.102