IngredientID 10584
Amentoflavone-7,4',4'''-tri-o-beta-d-glucopyrano-side
C28H41N2Na3O29S2
Relationship Network
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10584
- Core Entity Id
- 14926
- Source Entity Count
- 1
- Preferred Name
- Amentoflavone-7,4',4'''-tri-o-beta-d-glucopyrano-side
- Name En
- Pubchem Id
- 101563133
- Smiles Canonical
- CC(=NC1C(C(C(OC1O)CO)OS(=O)(=O)O)OC2C(C(C(C(O2)C(=O)O)OC3C(C(C(C(O3)COS(=O)(=O)O)O)OC4C(C(C(C(O4)C(=O)[O-])O)O)O)N=C(C)[O-])O)O)[O-].[Na+].[Na+].[Na+]
- Molecular Formula
- C28H41N2Na3O29S2
- Molecular Weight
- 1002.7250
- Inchikey
- DOIGETLMJSGCMH-UZUNXTOYSA-K
- Inchi
- InChI=1S/C28H44N2O29S2.3Na/c1-5(32)29-9-19(17(59-61(48,49)50)7(3-31)52-25(9)44)55-28-16(39)14(37)20(22(58-28)24(42)43)56-26-10(30-6(2)33)18(11(34)8(53-26)4-51-60(45,46)47)54-27-15(38)12(35)13(36)21(57-27)23(40)41;;;/h7-22,25-28,31,34-39,44H,3-4H2,1-2H3,(H,29,32)(H,30,33)(H,40,41)(H,42,43)(H,45,46,47)(H,48,49,50);;;/q;3*+1/p-3/t7-,8-,9-,10-,11+,12+,13+,14-,15-,16-,17+,18-,19-,20+,21+,22+,25-,26+,27-,28-;;;/m1.../s1
- Isomeric Smiles
- CC(=N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)COS(=O)(=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)N=C(C)[O-])O)O)[O-].[Na+].[Na+].[Na+]
- Cas Id
- Ob Score
- Mol Logp
- -20.6599
- Num H Donors
- 11
- Num H Acceptors
- 28
- Num Rotatable Bonds
- 16
- Drug Likeness
- 0.0300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Amentoflavone-7,4',4'''-tri-o-beta-d-glucopyrano-side
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Amentoflavone-7,4',4'''-tri-o-beta-d-glucopyrano-side
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015840
Tcmid
1033
Pub Chem
101563133
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H44N2O29S2.3Na/c1-5(32)29-9-19(17(59-61(48,49)50)7(3-31)52-25(9)44)55-28-16(39)14(37)20(22(58-28)24(42)43)56-26-10(30-6(2)33)18(11(34)8(53-26)4-51-60(45,46)47)54-27-15(38)12(35)13(36)21(57-27)23(40)41;;;/h7-22,25-28,31,34-39,44H,3-4H2,1-2H3,(H,29,32)(H,30,33)(H,40,41)(H,42,43)(H,45,46,47)(H,48,49,50);;;/q;3*+1/p-3/t7-,8-,9-,10-,11+,12+,13+,14-,15-,16-,17+,18-,19-,20+,21+,22+,25-,26+,27-,28-;;;/m1.../s1
Mol Wt
1002.725000000001
Mol Log P
-20.65989999999998
In Ch Ikey
DOIGETLMJSGCMH-UZUNXTOYSA-K
Num Hdonors
11
Drug Likeness
0.03
Num Hacceptors
28
Isomeric Smiles
CC(=N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)COS(=O)(=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)N=C(C)[O-])O)O)[O-].[Na+].[Na+].[Na+]
Canonical Smiles
CC(=NC1C(C(C(OC1O)CO)OS(=O)(=O)O)OC2C(C(C(C(O2)C(=O)O)OC3C(C(C(C(O3)COS(=O)(=O)O)O)OC4C(C(C(C(O4)C(=O)[O-])O)O)O)N=C(C)[O-])O)O)[O-].[Na+].[Na+].[Na+]
Molecular Formula
C28H41N2Na3O29S2
Num Rotatable Bonds
16